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67 repositories

.github
Public
github-config
github-config
4•0•0•1•Updated Aug 22, 2026Aug 22, 2026
abacus-develop
Public
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
dft openmp mpi
dft openmp mpi cuda molecular-dynamics density-functional-theory ab-initio electronic-structure orbital-free-dft real-time-tddft
C++
•
GNU Lesser General Public License v3.0
•292•284•256•17•Updated Aug 21, 2026Aug 21, 2026
deepmodeling-projects
Public
DeepModeling projects
awesome-list
awesome-list
Creative Commons Attribution Share Alike 4.0 International
•3•8•0•43•Updated Aug 20, 2026Aug 20, 2026
jax-fem
Public
Differentiable Finite Element Method with JAX
topology-optimization finite-element-methods jax
topology-optimization finite-element-methods jax differentiable-programming
Python
•
GNU General Public License v3.0
•128•740•23•4•Updated Aug 20, 2026Aug 20, 2026
Uni-Lab-OS
Public
A Platform for Laboratory Automation.
Python
•
GNU General Public License v3.0
•75•173•11•32•Updated Aug 19, 2026Aug 19, 2026
dpdata
Public
A Python package for manipulating atomistic data of software in computational science
python atomic-data
python atomic-data
Python
•
GNU Lesser General Public License v3.0
•158•254•8•4•Updated Aug 19, 2026Aug 19, 2026
deepmd-kit
Public
A deep learning package for many-body potential energy representation and molecular dynamics
nodejs python c
nodejs python c deep-learning cpp tensorflow cuda molecular-dynamics pytorch computational-chemistry
Python
•
GNU Lesser General Public License v3.0
•644•2k•157•43•Updated Aug 19, 2026Aug 19, 2026
dpti
Public
A Python Package to Automate Thermodynamic Integration Calculations for Free Energy
workflow molecular-dynamics free-energy
workflow molecular-dynamics free-energy atomistic-simulations thermodynamic-integration
Python
•
GNU Lesser General Public License v3.0
•27•41•37•8•Updated Aug 17, 2026Aug 17, 2026
reacnetgenerator
Public
an automatic reaction network generator for reactive molecular dynamics simulation
python reaction hmm
python reaction hmm reactive network md
Python
•
GNU Lesser General Public License v3.0
•46•102•19•15•Updated Aug 17, 2026Aug 17, 2026
LAMBench
Public
A benchmark for Large Atomistic Models
Python
•
MIT License
•11•20•10•2•Updated Aug 17, 2026Aug 17, 2026
deepmd-gnn
Public
DeePMD-kit plugin for various graph neural network models
python pytorch mace
python pytorch mace deepmd nequip deepmd-kit
Python
•
GNU Lesser General Public License v3.0
•9•56•16•3•Updated Aug 17, 2026Aug 17, 2026
dargs
Public
Argument processing for the deep modeling project.
python
python
Python
•
GNU Lesser General Public License v3.0
•5•7•21•4•Updated Aug 17, 2026Aug 17, 2026
dpgui
Public
A web-based GUI for user inputs
vuejs webapp
vuejs webapp
Vue
•
GNU Lesser General Public License v3.0
•5•9•12•10•Updated Aug 17, 2026Aug 17, 2026
dpdispatcher
Public
generate HPC scheduler systems jobs input scripts and submit these scripts to HPC systems and poke until they finish
python hpc job-scheduler
python hpc job-scheduler slurm lsf pbs
Python
•
GNU Lesser General Public License v3.0
•62•62•37•13•Updated Aug 17, 2026Aug 17, 2026
deepmodeling_sphinx
Public
Sphinx extension for DeepModeling projects
python sphinx
python sphinx
CSS
•
GNU Lesser General Public License v3.0
•6•2•12•3•Updated Aug 17, 2026Aug 17, 2026
sciencepedia
Public
37•150•8•0•Updated Aug 14, 2026Aug 14, 2026
AIS-Square
Public
GNU Lesser General Public License v3.0
•9•15•5•2•Updated Aug 11, 2026Aug 11, 2026
GPUMD
Public
Graphics Processing Units Molecular Dynamics
Cuda
•
GNU General Public License v3.0
•202•13•0•0•Updated Aug 10, 2026Aug 10, 2026
dpgen2
Public
2nd generation of the Deep Potential GENerator
python concurrent-learning
python concurrent-learning
Python
•
GNU Lesser General Public License v3.0
•38•43•33•12•Updated Aug 3, 2026Aug 3, 2026
blog
Public
DeepModeling Blog
blog markdown
blog markdown
TeX
•
GNU Lesser General Public License v3.0
•8•3•0•8•Updated Jul 28, 2026Jul 28, 2026
APEX
Public
APEX: Alloy Properties EXplorer using simulations
Python
•
GNU Lesser General Public License v3.0
•36•47•0•1•Updated Jul 27, 2026Jul 27, 2026
dpnegf
Public
A NEGF Python package compatible to DeePTB method for efficient quantum transport simulations
Python
•
GNU Lesser General Public License v3.0
•3•7•0•6•Updated Jul 26, 2026Jul 26, 2026
dpgen
Public
The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field
python active-learning concurrent-learning
python active-learning concurrent-learning
Python
•
GNU Lesser General Public License v3.0
•197•396•65•18•Updated Jul 21, 2026Jul 21, 2026
DMFF
Public
DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular force field models.
Python
•
GNU Lesser General Public License v3.0
•49•199•8•4•Updated Jul 21, 2026Jul 21, 2026
DeePTB
Public
DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.
machine-learning dft tight-binding
machine-learning dft tight-binding hamiltonian slater-koster
Python
•
GNU Lesser General Public License v3.0
•34•119•38•6•Updated Jul 20, 2026Jul 20, 2026
unimol_tools
Public
unimol_tools: a easy-use & auto-ml molecule property prediction tool
Python
•
MIT License
•9•34•18•0•Updated Jul 16, 2026Jul 16, 2026
deepflame-dev
Public
A deep learning empowered open-source platform for reacting flow simulations
C++
•
GNU General Public License v3.0
•90•219•26•0•Updated Jun 4, 2026Jun 4, 2026
args
Public
DeepModeling dargs arguments generation
npm-package
npm-package
Python
•
GNU Lesser General Public License v3.0
•2•2•0•7•Updated May 19, 2026May 19, 2026
AI4S-agent-tools
Public
Collecting a variety of Agent-Ready tool modules
Python
•
MIT License
•28•88•1•1•Updated Apr 9, 2026Apr 9, 2026
ABACUS-agent-tools
Public
MCP tools to connect LLMs and ABACUS jobs
Python
•
GNU Lesser General Public License v3.0
•17•27•1•5•Updated Apr 7, 2026Apr 7, 2026

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67 repositories