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DeepModeling

Define the future of scientific computing together

1.4k followers
https://deepmodeling.com
@deepmodeling
https://www.linkedin.com/incareer/company/deepmodeling

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DeepModeling | Projects | Tutorials | Blog | Docs

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deepmd-kitdeepmd-kitPublic
A deep learning package for many-body potential energy representation and molecular dynamics
Python 2k 639
abacus-developabacus-developPublic
Forked from abacusmodeling/abacus-develop
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
C++ 280 238
Uni-MolUni-MolPublic
Official Repository for the Uni-Mol Series Methods
Python 1.1k 174
GPUMDGPUMDPublic
Forked from brucefan1983/GPUMD
Graphics Processing Units Molecular Dynamics
Cuda 13
DeePTBDeePTBPublic
DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.
Python 118 34
APEXAPEXPublic
APEX: Alloy Properties EXplorer using simulations
Python 47 36

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Showing 10 of 67 repositories

deepmd-kit Public
A deep learning package for many-body potential energy representation and molecular dynamics
deepmodeling/deepmd-kit's past year of commit activity
Python 2,000LGPL-3.0 639 163 (1 issue needs help) 48 Updated Aug 5, 2026
.github Public
deepmodeling/.github's past year of commit activity
0 4 0 1 Updated Aug 5, 2026
abacus-develop Public Forked from abacusmodeling/abacus-develop
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
deepmodeling/abacus-develop's past year of commit activity
C++ 280LGPL-3.0 291 253 29 Updated Aug 4, 2026
Uni-Lab-OS Public
A Platform for Laboratory Automation.
deepmodeling/Uni-Lab-OS's past year of commit activity
Python 170GPL-3.0 73 11 32 Updated Aug 4, 2026
dpti Public
A Python Package to Automate Thermodynamic Integration Calculations for Free Energy
deepmodeling/dpti's past year of commit activity
Python 40LGPL-3.0 26 37 7 Updated Aug 4, 2026
reacnetgenerator Public
an automatic reaction network generator for reactive molecular dynamics simulation
deepmodeling/reacnetgenerator's past year of commit activity
Python 101LGPL-3.0 46 19 (1 issue needs help) 15 Updated Aug 4, 2026
dargs Public
Argument processing for the deep modeling project.
deepmodeling/dargs's past year of commit activity
Python 7LGPL-3.0 5 21 4 Updated Aug 3, 2026
deepmodeling_sphinx Public
Sphinx extension for DeepModeling projects
deepmodeling/deepmodeling_sphinx's past year of commit activity
CSS 2LGPL-3.0 6 12 3 Updated Aug 4, 2026
dpdata Public
A Python package for manipulating atomistic data of software in computational science
deepmodeling/dpdata's past year of commit activity
Python 253LGPL-3.0 158 18 22 Updated Aug 4, 2026
dpdispatcher Public
generate HPC scheduler systems jobs input scripts and submit these scripts to HPC systems and poke until they finish
deepmodeling/dpdispatcher's past year of commit activity
Python 60LGPL-3.0 61 36 (2 issues need help) 12 Updated Aug 3, 2026

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