Computational Materials Science (CMS) Collection

This repository is a curated collection of resources for computational materials science (CMS).

Given the rapidly evolving nature of this field, the proposed categories are designed to be as simple as possible, while being as comprehensive as necessary.

Table of Contents

• Curated Lists
• Databases & Datasets
• Computing & Workflows
• Machine Learning
• Tools: Crystal structures
• Tools: Molecular structures
• Toolkits
• OCW
• Glossary
• License

Curated Lists

Item (URL)	Description	Tags
awesome-materials-informatics	A curated list of known efforts in materials informatics.	List
awesome-matchem-datasets	A curated list of datasets in materials science for AI/ML.	List, Data
data-resources-for-materials-science	A curated list of databases, datasets, and books/handbooks of materials properties for ML applications.	List, Data
atomistic.software	atomistic.software tracks the citation trends of all major atomistic simulation engines.	List, Code/Sim, App
Wannier Software Ecosystem Registry	Registry of software codes in the Wannier software ecosystem.	List, Code/Sim, App
Electronic Structure Library	A collection of community-maintained libraries and packages for electronic structure simulations.	List, Code/Sim
Existing Workflow systems	A curated list of computational workflow systems, engines, and tools for bioinformatics, data analysis, HPC, and scientific computing.	List, Code/WF
WorkflowHub	Registry for sharing and publishing scientific computational workflows.	List, App
Workflows Community Systems	Community directory and registry of computational workflow systems and execution engines.	List, App

Databases & Datasets

Item (URL)	Description	Tags
International Tables for Crystallography	The definitive resource and reference work for crystallography, providing standardized data on crystal symmetry, space groups, and diffraction methods.	Data
re3data.org	A registry of multidisciplinary research data repositories.	Data, App
Crystallography Open Database (COD)	A collection of crystal structures of organic, inorganic, metal-organic compounds and minerals, excluding biopolymers. (open-access)	Data/Exp, App
Theoretical Crystallography Open Database (TCOD)	A collection of theoretically calculated or refined crystal structures of organic, inorganic, metal-organic compounds and minerals, excluding biopolymers. (open-access)	Data/Comp, App
Anyterial	A portal for materials databases powered by the High-Throughput Toolkit (httk).	Data/Comp
Open Materials Database	A database of material properties for computational materials design research.	Data/Comp, App
Automatic Defect Analysis and Qualification (ADAQ)	A platform for automatic workflows for high-throughput calculations of point defects in semiconductors.	Data/Comp, App
NOMAD Encyclopedia	A periodic table search interface for materials data, including electronic structure calculations and material properties.	Data/Comp, App
Access Structures	A service provided by the CCDC and FIZ Karlsruhe to view and retrieve structures, including CSD and ICSD datasets. (free)	Data/Exp, App
Inorganic Crystal Structure Database (ICSD)	A comprehensive repository for fully determined inorganic and intermetallic crystal structures.	Data/Exp, App
Pearson's Crystal Data (PCD)	A curated repository originating from the Pauling File project, covering hundreds of thousands of inorganic compounds. (commercial)	Data, App
Organic Materials Database (OMDB)	A comprehensive computational database for the electronic properties of 3D organic crystals, provided by the Nordita theoretical quantum matter group. (open-access)	Data/Comp, App
Inorganic Material Database (AtomWork)	A database for crystal structure, x-ray diffraction, material properties and phase diagram data of inorganic and metallic materials.	Data, App
NIMS Materials Database (MatNavi)	A massive, multi-domain materials data platform, integrating experimental and computational datasets for polymers, metals, and inorganic compounds with built-in property prediction tools.	Data, App
Materials Data Repository (MDR)	A data repository for materials informatics that integrates research papers and presentations with materials data.	Data, App
Polymer Database (PoLyInfo)	A database for polymers that includes information on processing methods, measurement conditions, and material properties (e.g., chemical, thermal, electrical, and mechanical properties).	Data, App
Database of Zeolite Structures	A database of validated zeolite structures featuring frameworks, NMR spectra, and channel system analysis.	Data, App
Materials Project	A comprehensive database for inorganic materials featuring interactive analysis web interfaces.	Data/Comp, App
Open Quantum Materials Database (OQMD)	A massive materials database of millions of DFT calculations, including thermodynamic and structural properties.	Data/Comp, App
OQMD+	A subset of the OQMD featuring hybrid functional (HSE) calculations, providing more accurate band gaps and electronic properties for inorganic materials.	Data/Comp, App
Computational Materials Repository (CMR)	A collection of project-specific materials databases with DFT datasets in standardized ASE-database formats.	Data
Open Catalyst Project	A massive open-source repository of DFT trajectories and benchmark tasks for catalysts.	Data, App
Quantum MOF (QMOF) Database	A specialized dataset of quantum-chemical properties for metal–organic frameworks (MOFs) and coordination polymers derived from high-throughput periodic DFT calculations.	Data/Comp
MofasaDB	An annotated dataset with generated MOF (Metal-Organic Framework) structures, trained on QMOF.	Data/Comp, App
Materials Platform for Data Science	A curated large-scale database of experimental inorganic materials data, extracted from scientific publications.	Data, App
matterverse.ai	A large-scale repository of millions of predicted, stable inorganic crystals generated by machine learning models (M3GNet).	Data/Comp, App
Topological Materials Database	A specialized database for topological materials, characterized based on the theory of topological quantum chemistry.	Data/Comp, App
Open Databases Integration for Materials Design (OPTIMADE)	A consortium-driven REST API standard for the interoperability of materials databases.	App, Data
Hydrogen Materials—Advanced Research Consortium (HyMARC)	A data hub for solid-state hydrogen storage research, including experimental and computational datasets.	Data, App
MSI Eureka	A large collection of inorganic phase diagrams and constitutional data of binary and multi-component systems.	Data, App
Open Reaction Database	A database for structured organic reaction data to support data-driven discovery and automated synthesis. (open-access)	Data, App
PubChem	A large open chemistry database, containing millions of structures linked to biological activity, toxicity, physical properties, and patents.	Data, App
NIST Materials Data Repository	A repository for the open exchange and preservation of diverse materials datasets and models. (open-access)	Data, App
NLRMatDB	A computational database for renewable energy materials, including photovoltaics, thermoelectrics, and water-splitting catalysts.	Data, App
Active Thermochemical Tables (ATcT)	A specialized database using the Thermochemical Network (TN) approach to combine experimental and state-of-the art theoretical data into highly reliable thermodynamic values.	Data, App
Spectral Database for Organic Compounds (SDBS)	A comprehensive database of experimental spectra for organic compounds, featuring electron impact Mass spectrum (EI-MS), Fourier transform infrared spectrum (FT-IR), 1H nuclear magnetic resonance (NMR), 13C NMR, Raman, and electron spin resonance (ESR) spectrum.	Data/Exp, App
Network Database System for Thermophysical Property Data	A comprehensive repository of experimental thermophysical properties for solids, liquids, and melts, including thermal conductivity, diffusivity, and surface tension.	Data/Exp, App
Solid-State NMR Spectral Database (SSNMR_SD)	A specialized experimental database of solid-state NMR spectra mainly for solid samples.	Data/Exp, App
Alexandria	A massive database of consistent DFT-computed properties for inorganic solids. (open-access)	Data/Comp
Materials Cloud - Discover	A curated collection of interactive research datasets with tailored visualizations, maintained by the Materials Cloud team.	App, Data
CHEMnetBASE	A collection of chemical databases covering physical constants, organic compound properties, and thermodynamic data. (proprietary)	Data, App
3D (VRML) The Fermi Surface Database	An interactive gallery of 3D Fermi surfaces for ~45 elemental solids (Al, Fe, Cu, etc.).	Data, App, Edu
2D Materials Encyclopedia	An open database for thousands of 2D materials from both top-down (exfoliation from bulk Materials Project) and bottom-up (elemental substitution) approaches.	Data, App
Starrydata2	An open materials database extracted materials data from plot images.	Data, App
facebook/OMAT24	A massive dataset of millions of density functional theory calculations for inorganic materials, featuring both structural relaxations and non-equilibrium trajectories.	Data/Comp
facebook/OMol25+OPoly26	A comprehensive, open dataset of millions of high-accuracy density functional theory calculations, including electronic densities, wavefunctions, and molecular orbital information. The Open Polymers 2026 (OPoly26) Dataset is an extension of the Open Molecules 2025 (OMol25) Dataset.	Data/Comp
SandboxAQ/aqcat25-dataset	A large-scale, spin-aware dataset with diverse DFT calculation trajectories for catalyst systems.	Data/Comp
DeFecTdb	A collection of DFT datasets of radiation-induced defect structures in materials for nuclear fusion/fission applications.	Data/Comp, App
ASM Databases	A databases of peer-reviewed engineering materials databases, featuring alloys, properties, phase diagrams, microstructures, and failure analysis (subscription access).	Data
MAGNDATA	A database of more than 2000 published commensurate and incommensurate magnetic structures with portable cif-type files.	Data, App
DataScribe.Cloud	An AI-powered platform hosted by the Materials Science Department of Texas A&M University, accessible via DataScribe Python API.	Data, App
Thermodynamic DataBase DataBase (TDB DB)	A specialized search engine indexing freely available thermodynamic data in TDB format from scientific literature (CALPHAD journal supplements, NIMS, NIST) for CALPHAD modeling and high-throughput materials discovery workflows.	Data, App
RCSB Protein Data Bank (RCSB PDB)	A repository for experimentally determined 3D structure data for large biological molecules (proteins, DNA, and RNA).	Data/Exp, App
Worldwide PDB (wwPDB)	The Worldwide Protein Data Bank (wwPDB) archive is a freely accessible repository of 3D structures of proteins, nucleic acids and complex assemblies.	Data, App
Thermodynamic Databases	A collection of CALPHAD-optimized databases for predicting phase equilibria, thermodynamic properties, and behaviors in alloys and multicomponent systems. (commercial & academic)	Data, Code/Sim
Knovel	A platform for engineering references with interactive tools for data analysis and material searches. (commercial)	Data, App
MatWeb	A database of materials information for engineering materials, including metals, plastics, ceramics, and composites, with tools for common engineering tasks. (free & premium services)	Data, App
SpringerMaterials	A curated database of materials and physical/chemical properties with interactive data visualization and analysis. (commercial)	Data, App
ChemSpider	A database for millions of chemical structures, properties, identifiers, and links, supporting SMILES/InChI text string searches. (free)	Data, App
Libxc	A library of exchange-correlation functionals for density-functional theory.	Data/Comp, Code/Lib
Standard solid-state pseudopotentials (SSSP)	A collection of solid-state pseudopotentials optimized for precision or efficiency.	Data/Comp, Code/Lib, App
PseudoDojo.org	A repository of pseudopotentials for various density-functional theory codes.	Data/Comp, Code/Lib, App
Basis Set Exchange (BSE)	A repository of basis sets for computational chemistry calculations.	Data/Comp, Code/Lib, App
Pseudopotential Library	A repository of pseudopotentials for quantum Monte Carlo and quantum chemistry.	Data/Comp, Code/Lib, App
Interatomic Potentials Repository	A repository of interatomic potentials (force fields) for various materials.	Data/Comp, Code/Lib, App
Open Knowledgebase of Interatomic Models (OpenKIM)	A curated repository of interatomic potentials for atomistic simulations.	Data/Comp, Code/Lib, Code/ML, App
Elementary Multiperspective Material Ontology (EMMO)	A standardized representational ontology framework for materials modelling and characterization knowledge.	Data
Material Core (MatCore)	A community-specific metadata standard for computational materials science.	Data
Lightweight BatCAT Core Ontologies (LBCO)	Ontology framework for vanadium redox-flow and lithium-ion battery design, manufacturing, and operation.	Data
Materials Design Ontology (MDO)	Ontology representing domain knowledge in materials design, solid-state physics, and computational materials science across structure, calculation, and provenance modules.	Data
Computational Material Sample Ontology (CMSO)	Ontology describing computational materials science samples and structures, including atomic-scale arrangements and crystalline defects.	Data
Atomistic Simulation Methods Ontology (ASMO)	Ontology defining concepts and metadata for atomic-scale simulation methods, including DFT, molecular dynamics, and Monte Carlo techniques.	Data
Planar Defects Ontology (PLDO)	Ontology describing planar defects in crystalline materials, focusing on atomic-scale structure and properties of grain boundaries and stacking faults.	Data
PROV-O: The PROV Ontology	OWL2 ontology defining the W3C PROV data model for expressing and interchanging provenance information.	Data
MatPortal	Ontology repository and web platform for materials science, providing tools for ontology search, visualization, annotation, and mapping.	Data, App
Electrospinning Data Hub	Experimental data platform for electrospinning parameters, solution properties, and nanofiber characteristics.	Data/Exp, App

Computing & Workflows

Item (URL)	Description	Tags
Multiscale & Multiphysics	Software packages, tools, and platforms for multiscale and multiphysics materials modeling and simulation.	List, Code/Sim, Code/WF, Code/Lib, Code/ML, App
Integrated workflows	Integrated workflows and management tools for materials science research.	List, Code/WF, Code/Sim, Code/ML, App

Machine Learning

Item (URL)	Description	Tags
Predictive models	Machine learning interatomic potentials (MLIPs) and predictive models for material property prediction.	List, Code/ML, Code/Lib
Generative models	Machine learning models for generating crystal structures, molecular structures, spectra, etc.	List, Code/ML, Code/Lib, Code/WF
Uncertainty quantification	Uncertainty quantification, active learning, and optimization tools for materials science.	List, Code/ML, Code/Lib, Code/WF
Benchmarks	Benchmarks for machine learning models and applications in materials science.	List, Data, Code/ML, App
Machine learning toolkits	General-purpose machine learning toolkits for materials science.	List, Code/ML, Code/Lib, Code/WF, App

Tools: Crystal structures

Item (URL)	Description	Tags
Open Visualization Tool (OVITO)	A visualization tool for particle-based simulations.	Code/Lib, App
Visualization for Electronic and STructural Analysis (VESTA)	A visualization tool for electron densities and crystal morphologies.	App
Atomsk	A command-line program tool to generate structure files for atomic-scale simulations.	Code/Lib
cif2cell	A Python package to create structures for electronic structure calculations.	Code/Lib
PyXtal	A Python package for atomic and molecular crystals.	Code/Lib
Ab initio random structure searching (AIRSS)	A tool for generating structures for random structure searching in ab initio calculations.	Code/Lib
Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)	A Python package for generating periodic grain boundary structures.	Code/Lib
SPuDS - Structure Prediction Diagnostic Software	A software tool for generating crystal structures of perovskites, including tilting the octahedra.	Code/Lib
SimplySQS	An interactive Python package for generating special quasi-random structures (SQS).	Code/Lib, App
xrayutilities	A collection of scripts for analyzing and simulating X-ray diffraction data.	Code/Lib
GenL	A fitting tool for X-ray diffraction data on single crystal films.	Code/Lib, App
MOFBuilder	A Python package for building Metal-Organic Framework (MOF) structures.	Code/Lib
pyscal	Python library for calculation of local atomic structural environment.	Code/Lib
CALYPSO	Crystal structure prediction using particle swarm optimization.	Code/Sim, App
virp	Virtual cell generation from crystal structures containing site disorder.	Code/Lib

Tools: Molecular structures

Item (URL)	Description	Tags
IQmol	A visualization tool for molecular systems.	App
PyMOL	A visualization tool for molecular systems.	App, Code/Lib
TRajectory Analyzer and VISualizer (TRAVIS)	A visualization tool for molecular trajectories.	Code/Lib
Visual Molecular Dynamics (VMD)	A visualization tool for molecular systems.	App, Code/Lib
UCSF ChimeraX	A visualization and analysis program for molecular systems.	App, Code/Lib
PES-trotter	A cross-platform, open-source application built on the Godot Engine for the 3D visualization and exploration of Potential Energy Surfaces (PES).	Code/Lib, App
PACKMOL	A software tool for packing molecules in defined regions of space, considering short-range repulsions.	Code/Lib
Martini_mapping, Martini_mapper	A Python package for generating coarse-grained models from SMILES strings.	Code/Lib

Toolkits

Item (URL)	Description	Tags
Bilbao Crystallographic Server	An online server providing programs and utilities for crystallography and solid state materials.	Data, Code/Lib, App
ISOTROPY Software Suite	A collection of software using group theory to analyze phase transitions in crystalline solids.	Code/Lib, App
Atomic Simulation Environment	A Python toolkit for atomistic simulations.	Code/Lib, Code/ML
Pymatgen (Python Materials Genomics)	A Python library for analyzing materials.	Code/Lib, Code/ML
rDock	A program for docking small molecules to proteins and nucleic acids.	Code/Sim, Code/Lib
mendeleev	A Python package for accessing properties of elements and isotopes from the periodic table of elements.	Code/Lib
Open Babel	A toolbox for handling different formats of chemical data.	Code/Lib
VASP Transition State Theory (TST) Tools	A collection of scripts and code extensions for applying transition state theory (Nudged Elastic Band, Dimer, etc.) in VASP.	Code/Lib, Code/Sim
bader	Bader charge and electronic population analysis from electronic charge density grids.	Code/Lib
Phonopy	A Python package for phonon calculations of harmonic and quasi-harmonic properties.	Code/Lib
Phono3py	A Python package for phonon-phonon interactions related properties.	Code/Lib
Cheminfo	A platform with a collection of web applications for visualizing, analyzing, and organizing cheminformatics data.	App, Data
QMatSuite	Graphical user interface for the Quantum ESPRESSO ab-initio simulation suite.	App, Code/Lib
LOBSTER	Chemical-bonding analysis including Crystal Orbital Hamilton Population (COHP) and Overlap Population (COOP) from plane-wave DFT outputs.	Code/Lib
LobsterPy	Automatic bonding analysis and feature generation from Lobster calculations.	Code/Lib, Code/ML
arpespythontools	Explore, analyze, and visualize Angle-Resolved Photoemission Spectroscopy (ARPES) data.	Code/Lib
MatCalc	Calculating materials properties from potential energy surfaces using machine learning interatomic potentials and DFT.	Code/Lib, Code/ML
auto-kappa	Automated calculation of anharmonic phonon properties.	Code/WF, Code/Lib
AMDAT	C++ toolkit for post-processing molecular dynamics trajectories, with a focus on static and dynamic analyses of amorphous, glassy, and polymer materials.	Code/Lib
PLUMED2	Free energy calculations, enhanced-sampling algorithms, and trajectory analysis for molecular dynamics simulations.	Code/Lib, Code/Sim
DL_FIELD	Force field construction and conversion utility for molecular simulations (DL_POLY, GROMACS, LAMMPS).	Code/Lib
LAMMPS-AST	Sanitizing, parsing, and transforming LAMMPS input scripts into abstract syntax trees (ASTs) for linting, validation, and workflow integration.	Code/Lib

OCW

Item (URL)	Description	Tags
The Space Group List Project	A gallery for the collection of 3D crystal examples for all 230 space groups.	Edu
MolSSI Education	Tutorials on programming, software development, and molecular modeling by the Molecular Sciences Software Institute (MolSSI).	Edu
Psi4Education	A collection of Jupyter Notebook labs for quantum chemistry by Psi4.	Edu, App
Ising simulation	Interactive browser-based simulation of the 2D Ising model.	Edu, App
Soft Matter Demos	Interactive simulation demos for soft matter physics.	Edu, App
Landau theory	Lecture notes and interative demos for Landau theory.	Edu, App
Phonon website	An interactive website to visualize lattice vibrations and phonon dispersions (with extensions to wave functions and charge density) of materials.	App, Edu
ML-in-chemistry-101	A graduate-level course for machine learning in chemistry.	Edu, Code/ML
matgenb	A collection of Jupyter notebooks for materials science.	Edu, Code/Sim, Code/Lib
AI4Chemistry	A hands-on course covering cheminformatics and machine learning for chemistry.	Edu, Code/ML
Computational Materials Physics	A free online course on Density Functional Theory, with hands-on exercises based on Quantum ESPRESSO software.	Edu, App
Modeling Materials Using Density Functional Theory	A repository of learning resources for Density Functional Theory (DFT) using VASP and ASE.	Edu, App
nanoHUB	An online platform providing various browser-based simulation tools and educational resources in nanotechnology and materials science.	Edu, App
Lhumos	An online learning platform for modelling and simulation of matters in computational materials science.	Edu
OSSCAR Course Applications	Educational resources on quantum mechanics and materials science, developed by the OSSCAR (Open Software Services for Classrooms and Research) Team.	Edu, App
The Atomistic Cookbook	Computational recipes for modeling matter at the atomic scale, featuring interactive guides and templates for simulations.	Edu, App
IBM Quantum Learning	Learning resources on quantum computing by IBM.	Edu
Google Quantum AI	Learning resources on quantum computing by Google.	Edu
Microsoft Quantum	Learning resources on quantum computing by Microsoft.	Edu
The Carpentries Lessons	Foundational coding and data science tutorials for researchers.	Edu
CodeRefinery lessons	Lessons on essential software development practices for computational scientists.	Edu
BestPractices	Best practices for materials informatics research.	Edu

Glossary

Tag	Description
List	Curated compilations
Data	Data & metadata
Data/Exp	Experimental data
Data/Comp	Computational data
Code/Lib	Pre-/Post-processing
Code/Sim	Simulation engines
Code/WF	Workflow tools
Code/ML	AI/ML derived
App	Apps & web services
Edu	Educational/learning

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License

While the curated collection and overall contents of this page are dedicated to the public domain (CC0), the copyright and specific usage instructions for individual items remain with their respective creators. Users must refer to the original source page for licensing terms and requirements for attribution or reuse.