@atomgptlab

atomgptlab

Data-driven materials design
README.md

👾 AtomGPTLab

Welcome to AtomGPTLab and Choudhary Research Group at the Johns Hopkins University - advancing AI-powered atomistic materials design. Webapp: https://atomgpt.org/

Research Areas

  • Generative and Agentic AI for Materials
  • Inverse Design Workflows
  • Graph Neural Networks
  • Density Functional Theory
  • Materials Databases
  • Functional materials such as superconductors, semiconductors etc.

🚀 Featured Projects:

[SlaKoNet(https://github.com/AtomGPTLab/slakonet)

ChatGPT Material Explorer

AGAPI: Atomgpt.org API

AtomBench

Contact

🌐 PI: Kamal Choudhary

🌟 If you find this project useful, consider starring the repo to support open materials research!

Latest Publications

  1. AGAPI
  2. AtomBench
  3. The JARVIS infrastructure is all you need for materials design
  4. ChatGPT Material Explorer
  5. MicroscopyGPT
NameDescriptionDetailsConda PackagePyPi Package
atomgptlab/agapiAtomGPT.org API Usage Examples.📚
atomgptlab/slakonetSlaKoNet:A Unified Slater-Koster Tight-Binding Framework Using Neural Network.📚
atomgptlab/atombench_inverseA Benchmark for Generative Atomic Structure Models using GPT, Diffusion, and Flow Architectures.📚
atomgptlab/chatgpt_material_explorerChatGPT based Material Science Assistant for materials data and simulations.📚
atomgptlab/jarvis-toolsJARVIS-Tools: An open-source software package for data-driven atomistic materials design📚📦📦
atomgptlab/alignnALIGNN: Atomistic Line Graph Neural Network and force-field📚📦📦
atomgptlab/jarvis_leaderboardJARVIS-Leaderboard: Explore State-of-the-Art Materials Design Methods and Reproducible Benchmarks📚📦📦
atomgptlab/atomgptAtomGPT: Atomistic Generative Pretrained Transformer for Forward and Inverse Materials Design📚
atomgptlab/chemnlpChemNLP: A Natural Language Processing based Library for Materials Chemistry Text Data📚📦📦
atomgptlab/atomvisionAtomVision: Deep learning framework for atomistic image data📚📦
atomgptlab/atomqcAtomQC: Atomistic Calculations on Quantum Computers📚📦
atomgptlab/jarvis-tools-notebooksA Google-Colab Notebook Collection for Materials Design📚
atomgptlab/tb3pyTB3Py: Two- and three-body tight-binding calculations for materials📚📦📦
atomgptlab/intermatInterMat: Interface materials design toolkit📚📦📦
atomgptlab/defectmatDefectMat: Defect materials design toolkit📚
atomgptlab/chipsffEvaluation of universal machine learning force-fields📚📦
atomgptlab/benchqcA Benchmarking Toolkit for Quantum Computation📚
atomgptlab/catalysismatExamining Generalizability of AI Models for Catalysis📚

DockerHubHuggingFace

Watch the video

Popular repositories Loading

  1. agapi agapiPublic

    AtomGPT.org API Usage Examples Paper: https://doi.org/10.1021/acs.jpclett.6c00837 Docs: https://atomgptlab.github.io/agapi/

    Python 36 6

  2. atomgpt atomgptPublic

    Generative Pretrained Transformer Models for Materials Design https://www.youtube.com/@dr_k_choudhary

    Python 26 10

  3. chatgpt_material_explorer chatgpt_material_explorerPublic

    CME-ChatGPT Material Explorer

    23 1

  4. jarvis-tools-notebooks jarvis-tools-notebooksPublic

    A Google-Colab Notebook Collection for Materials Design: https://atomgpt.org/

    Jupyter Notebook 19 8

  5. jarvis jarvisPublic

    JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ

    Python 16

  6. aai4science aai4sciencePublic

    Agentic AI for Science (AAI4Science) Hackathon 2025

    Jupyter Notebook 15 3

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, 'i'); if (__m === '*' || __re.test(location.href)) { injectUserscript("// Add copy buttons to all 
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try {
var __m = "github.com";
var __re = new RegExp('^' + "github\\.com" + '

Skip to content
@atomgptlab

atomgptlab

Data-driven materials design
README.md
👾 AtomGPTLab
Welcome to AtomGPTLab and Choudhary Research Group at the Johns Hopkins University - advancing AI-powered atomistic materials design. Webapp: https://atomgpt.org/
Research Areas
  • Generative and Agentic AI for Materials
  • Inverse Design Workflows
  • Graph Neural Networks
  • Density Functional Theory
  • Materials Databases
  • Functional materials such as superconductors, semiconductors etc.
🚀 Featured Projects:
[SlaKoNet(https://github.com/AtomGPTLab/slakonet)
ChatGPT Material Explorer
AGAPI: Atomgpt.org API
AtomBench
Contact
🌐 PI: Kamal Choudhary
🌟 If you find this project useful, consider starring the repo to support open materials research!
Latest Publications
  1. AGAPI
  2. AtomBench
  3. The JARVIS infrastructure is all you need for materials design
  4. ChatGPT Material Explorer
  5. MicroscopyGPT
NameDescriptionDetailsConda PackagePyPi Package
atomgptlab/agapiAtomGPT.org API Usage Examples.📚
atomgptlab/slakonetSlaKoNet:A Unified Slater-Koster Tight-Binding Framework Using Neural Network.📚
atomgptlab/atombench_inverseA Benchmark for Generative Atomic Structure Models using GPT, Diffusion, and Flow Architectures.📚
atomgptlab/chatgpt_material_explorerChatGPT based Material Science Assistant for materials data and simulations.📚
atomgptlab/jarvis-toolsJARVIS-Tools: An open-source software package for data-driven atomistic materials design📚📦📦
atomgptlab/alignnALIGNN: Atomistic Line Graph Neural Network and force-field📚📦📦
atomgptlab/jarvis_leaderboardJARVIS-Leaderboard: Explore State-of-the-Art Materials Design Methods and Reproducible Benchmarks📚📦📦
atomgptlab/atomgptAtomGPT: Atomistic Generative Pretrained Transformer for Forward and Inverse Materials Design📚
atomgptlab/chemnlpChemNLP: A Natural Language Processing based Library for Materials Chemistry Text Data📚📦📦
atomgptlab/atomvisionAtomVision: Deep learning framework for atomistic image data📚📦
atomgptlab/atomqcAtomQC: Atomistic Calculations on Quantum Computers📚📦
atomgptlab/jarvis-tools-notebooksA Google-Colab Notebook Collection for Materials Design📚
atomgptlab/tb3pyTB3Py: Two- and three-body tight-binding calculations for materials📚📦📦
atomgptlab/intermatInterMat: Interface materials design toolkit📚📦📦
atomgptlab/defectmatDefectMat: Defect materials design toolkit📚
atomgptlab/chipsffEvaluation of universal machine learning force-fields📚📦
atomgptlab/benchqcA Benchmarking Toolkit for Quantum Computation📚
atomgptlab/catalysismatExamining Generalizability of AI Models for Catalysis📚
DockerHubHuggingFace
Watch the video

Popular repositories
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  1. 
agapi
agapiPublic
    
AtomGPT.org API Usage Examples Paper: https://doi.org/10.1021/acs.jpclett.6c00837 Docs: https://atomgptlab.github.io/agapi/

    Python
36

6

  2. 
atomgpt
atomgptPublic
    
Generative Pretrained Transformer Models for Materials Design https://www.youtube.com/@dr_k_choudhary

    Python
26

10

  3. 
chatgpt_material_explorer
chatgpt_material_explorerPublic
    
CME-ChatGPT Material Explorer

    
23

1

  4. 
jarvis-tools-notebooks
jarvis-tools-notebooksPublic
    
A Google-Colab Notebook Collection for Materials Design: https://atomgpt.org/

    Jupyter Notebook
19

8

  5. 
jarvis
jarvisPublic
    
JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ

    Python
16

  6. 
aai4science
aai4sciencePublic
    
Agentic AI for Science (AAI4Science) Hackathon 2025

    Jupyter Notebook
15

3


Repositories

Showing 10 of 27 repositories
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People

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, 'i');
if (__m === '*' || __re.test(location.href)) {
injectUserscript("// Force GitHub README to respect dark mode\n(function() {\n var style = document.createElement('style');\n style.textContent = '\n .markdown-body {\n color-scheme: dark light;\n }\n .markdown-body pre { background: #161b22 !important; }\n .markdown-body code { background: rgba(110, 118, 129, 0.4) !important; }\n .markdown-body table th, .markdown-body table td { border-color: #30363d !important; }\n .markdown-body img { background: #0d1117; }\n .markdown-body blockquote { border-left-color: #8b949e; }\n .markdown-body hr { border-color: #30363d; }\n ';\n document.head.appendChild(style);\n})();", "GitHub Dark Mode README Fix");
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})();
(function(){
try {
var __m = "*";
var __re = new RegExp('^' + ".*" + '

Skip to content
@atomgptlab

atomgptlab

Data-driven materials design
README.md
👾 AtomGPTLab
Welcome to AtomGPTLab and Choudhary Research Group at the Johns Hopkins University - advancing AI-powered atomistic materials design. Webapp: https://atomgpt.org/
Research Areas
  • Generative and Agentic AI for Materials
  • Inverse Design Workflows
  • Graph Neural Networks
  • Density Functional Theory
  • Materials Databases
  • Functional materials such as superconductors, semiconductors etc.
🚀 Featured Projects:
[SlaKoNet(https://github.com/AtomGPTLab/slakonet)
ChatGPT Material Explorer
AGAPI: Atomgpt.org API
AtomBench
Contact
🌐 PI: Kamal Choudhary
🌟 If you find this project useful, consider starring the repo to support open materials research!
Latest Publications
  1. AGAPI
  2. AtomBench
  3. The JARVIS infrastructure is all you need for materials design
  4. ChatGPT Material Explorer
  5. MicroscopyGPT
NameDescriptionDetailsConda PackagePyPi Package
atomgptlab/agapiAtomGPT.org API Usage Examples.📚
atomgptlab/slakonetSlaKoNet:A Unified Slater-Koster Tight-Binding Framework Using Neural Network.📚
atomgptlab/atombench_inverseA Benchmark for Generative Atomic Structure Models using GPT, Diffusion, and Flow Architectures.📚
atomgptlab/chatgpt_material_explorerChatGPT based Material Science Assistant for materials data and simulations.📚
atomgptlab/jarvis-toolsJARVIS-Tools: An open-source software package for data-driven atomistic materials design📚📦📦
atomgptlab/alignnALIGNN: Atomistic Line Graph Neural Network and force-field📚📦📦
atomgptlab/jarvis_leaderboardJARVIS-Leaderboard: Explore State-of-the-Art Materials Design Methods and Reproducible Benchmarks📚📦📦
atomgptlab/atomgptAtomGPT: Atomistic Generative Pretrained Transformer for Forward and Inverse Materials Design📚
atomgptlab/chemnlpChemNLP: A Natural Language Processing based Library for Materials Chemistry Text Data📚📦📦
atomgptlab/atomvisionAtomVision: Deep learning framework for atomistic image data📚📦
atomgptlab/atomqcAtomQC: Atomistic Calculations on Quantum Computers📚📦
atomgptlab/jarvis-tools-notebooksA Google-Colab Notebook Collection for Materials Design📚
atomgptlab/tb3pyTB3Py: Two- and three-body tight-binding calculations for materials📚📦📦
atomgptlab/intermatInterMat: Interface materials design toolkit📚📦📦
atomgptlab/defectmatDefectMat: Defect materials design toolkit📚
atomgptlab/chipsffEvaluation of universal machine learning force-fields📚📦
atomgptlab/benchqcA Benchmarking Toolkit for Quantum Computation📚
atomgptlab/catalysismatExamining Generalizability of AI Models for Catalysis📚
DockerHubHuggingFace
Watch the video

Popular repositories
Loading
  1. 
agapi
agapiPublic
    
AtomGPT.org API Usage Examples Paper: https://doi.org/10.1021/acs.jpclett.6c00837 Docs: https://atomgptlab.github.io/agapi/

    Python
36

6

  2. 
atomgpt
atomgptPublic
    
Generative Pretrained Transformer Models for Materials Design https://www.youtube.com/@dr_k_choudhary

    Python
26

10

  3. 
chatgpt_material_explorer
chatgpt_material_explorerPublic
    
CME-ChatGPT Material Explorer

    
23

1

  4. 
jarvis-tools-notebooks
jarvis-tools-notebooksPublic
    
A Google-Colab Notebook Collection for Materials Design: https://atomgpt.org/

    Jupyter Notebook
19

8

  5. 
jarvis
jarvisPublic
    
JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ

    Python
16

  6. 
aai4science
aai4sciencePublic
    
Agentic AI for Science (AAI4Science) Hackathon 2025

    Jupyter Notebook
15

3


Repositories

Showing 10 of 27 repositories
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, 'i');
if (__m === '*' || __re.test(location.href)) {
injectUserscript("// Highlight search terms from Google/DuckDuckGo/Bing referrer\n(function() {\n var ref = document.referrer;\n var terms = [];\n \n if (ref.includes('google.com') || ref.includes('duckduckgo.com') || ref.includes('bing.com')) {\n var url = new URL(ref);\n var q = url.searchParams.get('q') || url.searchParams.get('p');\n if (q) {\n terms = q.split(/\\s+/).filter(function(t) { return t.length > 2; });\n }\n }\n \n if (terms.length === 0) return;\n \n var style = document.createElement('style');\n style.textContent = '.userscript-highlight { background: #fbbf24; color: #1a1a2e; padding: 1px 3px; border-radius: 2px; }';\n document.head.appendChild(style);\n \n function highlight(node) {\n if (node.nodeType === 3) { // text node\n var text = node.textContent;\n var found = false;\n terms.forEach(function(term) {\n var regex = new RegExp('(' + term.replace(/[.*+?^${}()|[\\]\\\\]/g, '\\\\') + ')', 'gi');\n if (regex.test(text)) {\n found = true;\n var frag = document.createDocumentFragment();\n var parts = text.split(regex);\n parts.forEach(function(part, i) {\n if (i % 2 === 0) {\n frag.appendChild(document.createTextNode(part));\n } else {\n var span = document.createElement('span');\n span.className = 'userscript-highlight';\n span.textContent = part;\n frag.appendChild(span);\n }\n });\n node.parentNode.replaceChild(frag, node);\n }\n });\n } else if (node.nodeType === 1 && node.childNodes) { // element\n var skipTags = ['SCRIPT', 'STYLE', 'NOSCRIPT', 'TEXTAREA', 'INPUT', 'SELECT'];\n if (!skipTags.includes(node.tagName)) {\n Array.from(node.childNodes).forEach(highlight);\n }\n }\n }\n \n highlight(document.body);\n \n // Re-highlight on dynamic content\n var observer = new MutationObserver(function(mutations) {\n mutations.forEach(function(m) {\n m.addedNodes.forEach(function(node) {\n if (node.nodeType === 1 || node.nodeType === 3) highlight(node);\n });\n });\n });\n observer.observe(document.body, { childList: true, subtree: true });\n})();", "Highlight Search Terms");
}
} catch(__e) { console.warn('[Userscript:Highlight Search Terms]', __e); }
})();
(function(){
try {
var __m = "*";
var __re = new RegExp('^' + ".*" + '

Skip to content
@atomgptlab

atomgptlab

Data-driven materials design
README.md
👾 AtomGPTLab
Welcome to AtomGPTLab and Choudhary Research Group at the Johns Hopkins University - advancing AI-powered atomistic materials design. Webapp: https://atomgpt.org/
Research Areas
  • Generative and Agentic AI for Materials
  • Inverse Design Workflows
  • Graph Neural Networks
  • Density Functional Theory
  • Materials Databases
  • Functional materials such as superconductors, semiconductors etc.
🚀 Featured Projects:
[SlaKoNet(https://github.com/AtomGPTLab/slakonet)
ChatGPT Material Explorer
AGAPI: Atomgpt.org API
AtomBench
Contact
🌐 PI: Kamal Choudhary
🌟 If you find this project useful, consider starring the repo to support open materials research!
Latest Publications
  1. AGAPI
  2. AtomBench
  3. The JARVIS infrastructure is all you need for materials design
  4. ChatGPT Material Explorer
  5. MicroscopyGPT
NameDescriptionDetailsConda PackagePyPi Package
atomgptlab/agapiAtomGPT.org API Usage Examples.📚
atomgptlab/slakonetSlaKoNet:A Unified Slater-Koster Tight-Binding Framework Using Neural Network.📚
atomgptlab/atombench_inverseA Benchmark for Generative Atomic Structure Models using GPT, Diffusion, and Flow Architectures.📚
atomgptlab/chatgpt_material_explorerChatGPT based Material Science Assistant for materials data and simulations.📚
atomgptlab/jarvis-toolsJARVIS-Tools: An open-source software package for data-driven atomistic materials design📚📦📦
atomgptlab/alignnALIGNN: Atomistic Line Graph Neural Network and force-field📚📦📦
atomgptlab/jarvis_leaderboardJARVIS-Leaderboard: Explore State-of-the-Art Materials Design Methods and Reproducible Benchmarks📚📦📦
atomgptlab/atomgptAtomGPT: Atomistic Generative Pretrained Transformer for Forward and Inverse Materials Design📚
atomgptlab/chemnlpChemNLP: A Natural Language Processing based Library for Materials Chemistry Text Data📚📦📦
atomgptlab/atomvisionAtomVision: Deep learning framework for atomistic image data📚📦
atomgptlab/atomqcAtomQC: Atomistic Calculations on Quantum Computers📚📦
atomgptlab/jarvis-tools-notebooksA Google-Colab Notebook Collection for Materials Design📚
atomgptlab/tb3pyTB3Py: Two- and three-body tight-binding calculations for materials📚📦📦
atomgptlab/intermatInterMat: Interface materials design toolkit📚📦📦
atomgptlab/defectmatDefectMat: Defect materials design toolkit📚
atomgptlab/chipsffEvaluation of universal machine learning force-fields📚📦
atomgptlab/benchqcA Benchmarking Toolkit for Quantum Computation📚
atomgptlab/catalysismatExamining Generalizability of AI Models for Catalysis📚
DockerHubHuggingFace
Watch the video

Popular repositories
Loading
  1. 
agapi
agapiPublic
    
AtomGPT.org API Usage Examples Paper: https://doi.org/10.1021/acs.jpclett.6c00837 Docs: https://atomgptlab.github.io/agapi/

    Python
36

6

  2. 
atomgpt
atomgptPublic
    
Generative Pretrained Transformer Models for Materials Design https://www.youtube.com/@dr_k_choudhary

    Python
26

10

  3. 
chatgpt_material_explorer
chatgpt_material_explorerPublic
    
CME-ChatGPT Material Explorer

    
23

1

  4. 
jarvis-tools-notebooks
jarvis-tools-notebooksPublic
    
A Google-Colab Notebook Collection for Materials Design: https://atomgpt.org/

    Jupyter Notebook
19

8

  5. 
jarvis
jarvisPublic
    
JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ

    Python
16

  6. 
aai4science
aai4sciencePublic
    
Agentic AI for Science (AAI4Science) Hackathon 2025

    Jupyter Notebook
15

3


Repositories

Showing 10 of 27 repositories
View all repositories
People

This organization has no public members. You must be a member to see who’s a part of this organization.

Top languages
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, 'i');
if (__m === '*' || __re.test(location.href)) {
injectUserscript("// Strip utm_, fbclid, gclid, etc. from all links on page\n(function() {\n var trackingParams = ['utm_source', 'utm_medium', 'utm_campaign', 'utm_term', 'utm_content',\n 'fbclid', 'gclid', 'dclid', 'msclkid', 'yclid',\n 'ref', 'ref_src', 'source', 'medium', 'campaign'];\n \n function cleanUrl(url) {\n try {\n var u = new URL(url, window.location.origin);\n var changed = false;\n trackingParams.forEach(function(p) {\n if (u.searchParams.has(p)) {\n u.searchParams.delete(p);\n changed = true;\n }\n });\n return changed ? u.toString() : url;\n } catch (e) {\n return url;\n }\n }\n \n function cleanLinks() {\n document.querySelectorAll('a[href]').forEach(function(a) {\n var clean = cleanUrl(a.href);\n if (clean !== a.href) a.href = clean;\n });\n }\n \n cleanLinks();\n \n var observer = new MutationObserver(function(mutations) {\n mutations.forEach(function(m) {\n m.addedNodes.forEach(function(node) {\n if (node.nodeType === 1) {\n if (node.tagName === 'A') cleanLinks();\n node.querySelectorAll('a[href]').forEach(function(a) {\n var clean = cleanUrl(a.href);\n if (clean !== a.href) a.href = clean;\n });\n }\n });\n });\n });\n observer.observe(document.body, { childList: true, subtree: true });\n})();", "Remove Tracking Parameters from Links");
}
} catch(__e) { console.warn('[Userscript:Remove Tracking Parameters from Links]', __e); }
})();
(function(){
try {
var __m = "youtube.com";
var __re = new RegExp('^' + "youtube\\.com" + '

Skip to content
@atomgptlab

atomgptlab

Data-driven materials design
README.md
👾 AtomGPTLab
Welcome to AtomGPTLab and Choudhary Research Group at the Johns Hopkins University - advancing AI-powered atomistic materials design. Webapp: https://atomgpt.org/
Research Areas
  • Generative and Agentic AI for Materials
  • Inverse Design Workflows
  • Graph Neural Networks
  • Density Functional Theory
  • Materials Databases
  • Functional materials such as superconductors, semiconductors etc.
🚀 Featured Projects:
[SlaKoNet(https://github.com/AtomGPTLab/slakonet)
ChatGPT Material Explorer
AGAPI: Atomgpt.org API
AtomBench
Contact
🌐 PI: Kamal Choudhary
🌟 If you find this project useful, consider starring the repo to support open materials research!
Latest Publications
  1. AGAPI
  2. AtomBench
  3. The JARVIS infrastructure is all you need for materials design
  4. ChatGPT Material Explorer
  5. MicroscopyGPT
NameDescriptionDetailsConda PackagePyPi Package
atomgptlab/agapiAtomGPT.org API Usage Examples.📚
atomgptlab/slakonetSlaKoNet:A Unified Slater-Koster Tight-Binding Framework Using Neural Network.📚
atomgptlab/atombench_inverseA Benchmark for Generative Atomic Structure Models using GPT, Diffusion, and Flow Architectures.📚
atomgptlab/chatgpt_material_explorerChatGPT based Material Science Assistant for materials data and simulations.📚
atomgptlab/jarvis-toolsJARVIS-Tools: An open-source software package for data-driven atomistic materials design📚📦📦
atomgptlab/alignnALIGNN: Atomistic Line Graph Neural Network and force-field📚📦📦
atomgptlab/jarvis_leaderboardJARVIS-Leaderboard: Explore State-of-the-Art Materials Design Methods and Reproducible Benchmarks📚📦📦
atomgptlab/atomgptAtomGPT: Atomistic Generative Pretrained Transformer for Forward and Inverse Materials Design📚
atomgptlab/chemnlpChemNLP: A Natural Language Processing based Library for Materials Chemistry Text Data📚📦📦
atomgptlab/atomvisionAtomVision: Deep learning framework for atomistic image data📚📦
atomgptlab/atomqcAtomQC: Atomistic Calculations on Quantum Computers📚📦
atomgptlab/jarvis-tools-notebooksA Google-Colab Notebook Collection for Materials Design📚
atomgptlab/tb3pyTB3Py: Two- and three-body tight-binding calculations for materials📚📦📦
atomgptlab/intermatInterMat: Interface materials design toolkit📚📦📦
atomgptlab/defectmatDefectMat: Defect materials design toolkit📚
atomgptlab/chipsffEvaluation of universal machine learning force-fields📚📦
atomgptlab/benchqcA Benchmarking Toolkit for Quantum Computation📚
atomgptlab/catalysismatExamining Generalizability of AI Models for Catalysis📚
DockerHubHuggingFace
Watch the video

Popular repositories
Loading
  1. 
agapi
agapiPublic
    
AtomGPT.org API Usage Examples Paper: https://doi.org/10.1021/acs.jpclett.6c00837 Docs: https://atomgptlab.github.io/agapi/

    Python
36

6

  2. 
atomgpt
atomgptPublic
    
Generative Pretrained Transformer Models for Materials Design https://www.youtube.com/@dr_k_choudhary

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chatgpt_material_explorer
chatgpt_material_explorerPublic
    
CME-ChatGPT Material Explorer

    
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1

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jarvis-tools-notebooks
jarvis-tools-notebooksPublic
    
A Google-Colab Notebook Collection for Materials Design: https://atomgpt.org/

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8

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jarvis
jarvisPublic
    
JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ

    Python
16

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aai4science
aai4sciencePublic
    
Agentic AI for Science (AAI4Science) Hackathon 2025

    Jupyter Notebook
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, 'i');
if (__m === '*' || __re.test(location.href)) {
injectUserscript("// Auto-enable theater mode on YouTube\n(function() {\n function tryTheater() {\n var btn = document.querySelector('button[aria-label=\"Theater mode\"], ytd-player #player button[title=\"Theater mode\"]');\n if (btn && !btn.classList.contains('activated')) {\n btn.click();\n }\n }\n \n // Try immediately\n tryTheater();\n \n // Try after navigation (SPA)\n var lastUrl = location.href;\n setInterval(function() {\n if (location.href !== lastUrl) {\n lastUrl = location.href;\n setTimeout(tryTheater, 500);\n }\n }, 1000);\n \n // Also try on player load\n var observer = new MutationObserver(tryTheater);\n observer.observe(document.body, { childList: true, subtree: true });\n})();", "YouTube Theater Mode Default");
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})();
(function(){
try {
var __m = "*";
var __re = new RegExp('^' + ".*" + '

Skip to content
@atomgptlab

atomgptlab

Data-driven materials design
README.md
👾 AtomGPTLab
Welcome to AtomGPTLab and Choudhary Research Group at the Johns Hopkins University - advancing AI-powered atomistic materials design. Webapp: https://atomgpt.org/
Research Areas
  • Generative and Agentic AI for Materials
  • Inverse Design Workflows
  • Graph Neural Networks
  • Density Functional Theory
  • Materials Databases
  • Functional materials such as superconductors, semiconductors etc.
🚀 Featured Projects:
[SlaKoNet(https://github.com/AtomGPTLab/slakonet)
ChatGPT Material Explorer
AGAPI: Atomgpt.org API
AtomBench
Contact
🌐 PI: Kamal Choudhary
🌟 If you find this project useful, consider starring the repo to support open materials research!
Latest Publications
  1. AGAPI
  2. AtomBench
  3. The JARVIS infrastructure is all you need for materials design
  4. ChatGPT Material Explorer
  5. MicroscopyGPT
NameDescriptionDetailsConda PackagePyPi Package
atomgptlab/agapiAtomGPT.org API Usage Examples.📚
atomgptlab/slakonetSlaKoNet:A Unified Slater-Koster Tight-Binding Framework Using Neural Network.📚
atomgptlab/atombench_inverseA Benchmark for Generative Atomic Structure Models using GPT, Diffusion, and Flow Architectures.📚
atomgptlab/chatgpt_material_explorerChatGPT based Material Science Assistant for materials data and simulations.📚
atomgptlab/jarvis-toolsJARVIS-Tools: An open-source software package for data-driven atomistic materials design📚📦📦
atomgptlab/alignnALIGNN: Atomistic Line Graph Neural Network and force-field📚📦📦
atomgptlab/jarvis_leaderboardJARVIS-Leaderboard: Explore State-of-the-Art Materials Design Methods and Reproducible Benchmarks📚📦📦
atomgptlab/atomgptAtomGPT: Atomistic Generative Pretrained Transformer for Forward and Inverse Materials Design📚
atomgptlab/chemnlpChemNLP: A Natural Language Processing based Library for Materials Chemistry Text Data📚📦📦
atomgptlab/atomvisionAtomVision: Deep learning framework for atomistic image data📚📦
atomgptlab/atomqcAtomQC: Atomistic Calculations on Quantum Computers📚📦
atomgptlab/jarvis-tools-notebooksA Google-Colab Notebook Collection for Materials Design📚
atomgptlab/tb3pyTB3Py: Two- and three-body tight-binding calculations for materials📚📦📦
atomgptlab/intermatInterMat: Interface materials design toolkit📚📦📦
atomgptlab/defectmatDefectMat: Defect materials design toolkit📚
atomgptlab/chipsffEvaluation of universal machine learning force-fields📚📦
atomgptlab/benchqcA Benchmarking Toolkit for Quantum Computation📚
atomgptlab/catalysismatExamining Generalizability of AI Models for Catalysis📚
DockerHubHuggingFace
Watch the video

Popular repositories
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  1. 
agapi
agapiPublic
    
AtomGPT.org API Usage Examples Paper: https://doi.org/10.1021/acs.jpclett.6c00837 Docs: https://atomgptlab.github.io/agapi/

    Python
36

6

  2. 
atomgpt
atomgptPublic
    
Generative Pretrained Transformer Models for Materials Design https://www.youtube.com/@dr_k_choudhary

    Python
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chatgpt_material_explorer
chatgpt_material_explorerPublic
    
CME-ChatGPT Material Explorer

    
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jarvis-tools-notebooks
jarvis-tools-notebooksPublic
    
A Google-Colab Notebook Collection for Materials Design: https://atomgpt.org/

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8

  5. 
jarvis
jarvisPublic
    
JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ

    Python
16

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aai4science
aai4sciencePublic
    
Agentic AI for Science (AAI4Science) Hackathon 2025

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Showing 10 of 27 repositories
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, 'i');
if (__m === '*' || __re.test(location.href)) {
injectUserscript("// Remove or un-stick sticky/fixed headers that block content\n(function() {\n function unstick() {\n document.querySelectorAll('header, nav, [role=\"banner\"], .header, .navbar, .sticky, .fixed-top, [style*=\"position: fixed\"], [style*=\"position:sticky\"]').forEach(function(el) {\n if (el.style.position === 'fixed' || el.style.position === 'sticky' || \n getComputedStyle(el).position === 'fixed' || getComputedStyle(el).position === 'sticky') {\n el.style.position = 'static';\n el.style.top = 'auto';\n el.style.zIndex = 'auto';\n }\n });\n }\n \n unstick();\n \n var observer = new MutationObserver(unstick);\n observer.observe(document.body, { childList: true, subtree: true, attributes: true, attributeFilter: ['style', 'class'] });\n})();", "Kill Sticky Headers");
}
} catch(__e) { console.warn('[Userscript:Kill Sticky Headers]', __e); }
})();
(function(){
try {
var __m = "*";
var __re = new RegExp('^' + ".*" + '

Skip to content
@atomgptlab

atomgptlab

Data-driven materials design
README.md
👾 AtomGPTLab
Welcome to AtomGPTLab and Choudhary Research Group at the Johns Hopkins University - advancing AI-powered atomistic materials design. Webapp: https://atomgpt.org/
Research Areas
  • Generative and Agentic AI for Materials
  • Inverse Design Workflows
  • Graph Neural Networks
  • Density Functional Theory
  • Materials Databases
  • Functional materials such as superconductors, semiconductors etc.
🚀 Featured Projects:
[SlaKoNet(https://github.com/AtomGPTLab/slakonet)
ChatGPT Material Explorer
AGAPI: Atomgpt.org API
AtomBench
Contact
🌐 PI: Kamal Choudhary
🌟 If you find this project useful, consider starring the repo to support open materials research!
Latest Publications
  1. AGAPI
  2. AtomBench
  3. The JARVIS infrastructure is all you need for materials design
  4. ChatGPT Material Explorer
  5. MicroscopyGPT
NameDescriptionDetailsConda PackagePyPi Package
atomgptlab/agapiAtomGPT.org API Usage Examples.📚
atomgptlab/slakonetSlaKoNet:A Unified Slater-Koster Tight-Binding Framework Using Neural Network.📚
atomgptlab/atombench_inverseA Benchmark for Generative Atomic Structure Models using GPT, Diffusion, and Flow Architectures.📚
atomgptlab/chatgpt_material_explorerChatGPT based Material Science Assistant for materials data and simulations.📚
atomgptlab/jarvis-toolsJARVIS-Tools: An open-source software package for data-driven atomistic materials design📚📦📦
atomgptlab/alignnALIGNN: Atomistic Line Graph Neural Network and force-field📚📦📦
atomgptlab/jarvis_leaderboardJARVIS-Leaderboard: Explore State-of-the-Art Materials Design Methods and Reproducible Benchmarks📚📦📦
atomgptlab/atomgptAtomGPT: Atomistic Generative Pretrained Transformer for Forward and Inverse Materials Design📚
atomgptlab/chemnlpChemNLP: A Natural Language Processing based Library for Materials Chemistry Text Data📚📦📦
atomgptlab/atomvisionAtomVision: Deep learning framework for atomistic image data📚📦
atomgptlab/atomqcAtomQC: Atomistic Calculations on Quantum Computers📚📦
atomgptlab/jarvis-tools-notebooksA Google-Colab Notebook Collection for Materials Design📚
atomgptlab/tb3pyTB3Py: Two- and three-body tight-binding calculations for materials📚📦📦
atomgptlab/intermatInterMat: Interface materials design toolkit📚📦📦
atomgptlab/defectmatDefectMat: Defect materials design toolkit📚
atomgptlab/chipsffEvaluation of universal machine learning force-fields📚📦
atomgptlab/benchqcA Benchmarking Toolkit for Quantum Computation📚
atomgptlab/catalysismatExamining Generalizability of AI Models for Catalysis📚
DockerHubHuggingFace
Watch the video

Popular repositories
Loading
  1. 
agapi
agapiPublic
    
AtomGPT.org API Usage Examples Paper: https://doi.org/10.1021/acs.jpclett.6c00837 Docs: https://atomgptlab.github.io/agapi/

    Python
36

6

  2. 
atomgpt
atomgptPublic
    
Generative Pretrained Transformer Models for Materials Design https://www.youtube.com/@dr_k_choudhary

    Python
26

10

  3. 
chatgpt_material_explorer
chatgpt_material_explorerPublic
    
CME-ChatGPT Material Explorer

    
23

1

  4. 
jarvis-tools-notebooks
jarvis-tools-notebooksPublic
    
A Google-Colab Notebook Collection for Materials Design: https://atomgpt.org/

    Jupyter Notebook
19

8

  5. 
jarvis
jarvisPublic
    
JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ

    Python
16

  6. 
aai4science
aai4sciencePublic
    
Agentic AI for Science (AAI4Science) Hackathon 2025

    Jupyter Notebook
15

3


Repositories

Showing 10 of 27 repositories
View all repositories
People

This organization has no public members. You must be a member to see who’s a part of this organization.

Top languages
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Loading…

, 'i');
if (__m === '*' || __re.test(location.href)) {
injectUserscript("// Universal Dark Mode - works on any site\n(function() {\n var enabled = true;\n \n function applyDarkMode() {\n if (!enabled) return;\n \n // Create style element if it doesn't exist\n var style = document.getElementById('universal-dark-mode-style');\n if (!style) {\n style = document.createElement('style');\n style.id = 'universal-dark-mode-style';\n document.head.appendChild(style);\n }\n \n // Dark mode CSS - inverts colors but preserves images/video\n style.textContent = '\n /* Invert everything except media */\n html {\n filter: invert(1) hue-rotate(180deg) !important;\n background: #1a1a2e !important;\n }\n \n /* Restore images, videos, iframes, canvas */\n img, video, iframe, canvas, svg, picture, [style*=\"background-image\"] {\n filter: invert(1) hue-rotate(180deg) !important;\n }\n \n /* Preserve specific elements that should not be inverted */\n .no-dark-mode, .no-dark-mode *,\n [data-theme=\"light\"], [data-theme=\"light\"],\n .ace_editor, .ace_editor *,\n .CodeMirror, .CodeMirror *,\n .monaco-editor, .monaco-editor *,\n .markdown-body pre, .markdown-body pre *,\n .highlight, .highlight *,\n pre code, pre code * {\n filter: none !important;\n }\n \n /* Fix common UI elements */\n .modal, .popup, .dropdown-menu, .tooltip, .popover {\n filter: invert(1) hue-rotate(180deg) !important;\n background: #2d2d44 !important;\n border-color: #444 !important;\n }\n \n /* Scrollbars */\n ::-webkit-scrollbar { background: #1a1a2e !important; }\n ::-webkit-scrollbar-thumb { background: #444 !important; }\n ::-webkit-scrollbar-thumb:hover { background: #555 !important; }\n \n /* Selection */\n ::selection { background: #4ecdc4 !important; color: #1a1a2e !important; }\n ::-moz-selection { background: #4ecdc4 !important; color: #1a1a2e !important; }\n ';\n }\n \n function removeDarkMode() {\n var style = document.getElementById('universal-dark-mode-style');\n if (style) style.remove();\n }\n \n // Toggle with Alt+Shift+D\n document.addEventListener('keydown', function(e) {\n if (e.altKey && e.shiftKey && e.key === 'D') {\n e.preventDefault();\n enabled = !enabled;\n if (enabled) {\n applyDarkMode();\n console.log('[Universal Dark Mode] Enabled');\n } else {\n removeDarkMode();\n console.log('[Universal Dark Mode] Disabled');\n }\n }\n });\n \n // Apply on load\n applyDarkMode();\n \n // Re-apply on dynamic content\n var observer = new MutationObserver(function(mutations) {\n if (enabled && !document.getElementById('universal-dark-mode-style')) {\n applyDarkMode();\n }\n });\n observer.observe(document.head, { childList: true });\n \n console.log('[Universal Dark Mode] Loaded - Press Alt+Shift+D to toggle');\n})();", "Universal Dark Mode");
}
} catch(__e) { console.warn('[Userscript:Universal Dark Mode]', __e); }
})();
})();

Skip to content
@atomgptlab

atomgptlab

Data-driven materials design
README.md
👾 AtomGPTLab
Welcome to AtomGPTLab and Choudhary Research Group at the Johns Hopkins University - advancing AI-powered atomistic materials design. Webapp: https://atomgpt.org/
Research Areas
  • Generative and Agentic AI for Materials
  • Inverse Design Workflows
  • Graph Neural Networks
  • Density Functional Theory
  • Materials Databases
  • Functional materials such as superconductors, semiconductors etc.
🚀 Featured Projects:
[SlaKoNet(https://github.com/AtomGPTLab/slakonet)
ChatGPT Material Explorer
AGAPI: Atomgpt.org API
AtomBench
Contact
🌐 PI: Kamal Choudhary
🌟 If you find this project useful, consider starring the repo to support open materials research!
Latest Publications
  1. AGAPI
  2. AtomBench
  3. The JARVIS infrastructure is all you need for materials design
  4. ChatGPT Material Explorer
  5. MicroscopyGPT
NameDescriptionDetailsConda PackagePyPi Package
atomgptlab/agapiAtomGPT.org API Usage Examples.📚
atomgptlab/slakonetSlaKoNet:A Unified Slater-Koster Tight-Binding Framework Using Neural Network.📚
atomgptlab/atombench_inverseA Benchmark for Generative Atomic Structure Models using GPT, Diffusion, and Flow Architectures.📚
atomgptlab/chatgpt_material_explorerChatGPT based Material Science Assistant for materials data and simulations.📚
atomgptlab/jarvis-toolsJARVIS-Tools: An open-source software package for data-driven atomistic materials design📚📦📦
atomgptlab/alignnALIGNN: Atomistic Line Graph Neural Network and force-field📚📦📦
atomgptlab/jarvis_leaderboardJARVIS-Leaderboard: Explore State-of-the-Art Materials Design Methods and Reproducible Benchmarks📚📦📦
atomgptlab/atomgptAtomGPT: Atomistic Generative Pretrained Transformer for Forward and Inverse Materials Design📚
atomgptlab/chemnlpChemNLP: A Natural Language Processing based Library for Materials Chemistry Text Data📚📦📦
atomgptlab/atomvisionAtomVision: Deep learning framework for atomistic image data📚📦
atomgptlab/atomqcAtomQC: Atomistic Calculations on Quantum Computers📚📦
atomgptlab/jarvis-tools-notebooksA Google-Colab Notebook Collection for Materials Design📚
atomgptlab/tb3pyTB3Py: Two- and three-body tight-binding calculations for materials📚📦📦
atomgptlab/intermatInterMat: Interface materials design toolkit📚📦📦
atomgptlab/defectmatDefectMat: Defect materials design toolkit📚
atomgptlab/chipsffEvaluation of universal machine learning force-fields📚📦
atomgptlab/benchqcA Benchmarking Toolkit for Quantum Computation📚
atomgptlab/catalysismatExamining Generalizability of AI Models for Catalysis📚
DockerHubHuggingFace
Watch the video

Popular repositories
Loading
  1. 
agapi
agapiPublic
    
AtomGPT.org API Usage Examples Paper: https://doi.org/10.1021/acs.jpclett.6c00837 Docs: https://atomgptlab.github.io/agapi/

    Python
36

6

  2. 
atomgpt
atomgptPublic
    
Generative Pretrained Transformer Models for Materials Design https://www.youtube.com/@dr_k_choudhary

    Python
26

10

  3. 
chatgpt_material_explorer
chatgpt_material_explorerPublic
    
CME-ChatGPT Material Explorer

    
23

1

  4. 
jarvis-tools-notebooks
jarvis-tools-notebooksPublic
    
A Google-Colab Notebook Collection for Materials Design: https://atomgpt.org/

    Jupyter Notebook
19

8

  5. 
jarvis
jarvisPublic
    
JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ

    Python
16

  6. 
aai4science
aai4sciencePublic
    
Agentic AI for Science (AAI4Science) Hackathon 2025

    Jupyter Notebook
15

3


Repositories

Showing 10 of 27 repositories
View all repositories
People

This organization has no public members. You must be a member to see who’s a part of this organization.

Top languages
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