DeepModeling

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63 repositories

.github
Public
github-config
4•0•0•1•Updated Sep 15, 2025Sep 15, 2025
AIS-Square
Public
GNU Lesser General Public License v3.0
•8•13•5•1•Updated Sep 15, 2025Sep 15, 2025
deepmd-kit
Public
A deep learning package for many-body potential energy representation and molecular dynamics
nodejs python c deep-learning cpp tensorflow cuda molecular-dynamics pytorch computational-chemistry
Python
•
GNU Lesser General Public License v3.0
•572•1.8k•81•29•Updated Sep 15, 2025Sep 15, 2025
AI4S-agent-tools
Public
Collecting a variety of Agent-Ready tool modules
Python
•
MIT License
•29•56•0•0•Updated Sep 15, 2025Sep 15, 2025
abacus-develop
Public
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
dft density-functional-theory ab-initio electronic-structure
C++
•
GNU Lesser General Public License v3.0
•181•212•149•4•Updated Sep 15, 2025Sep 15, 2025
unimol_tools
Public
unimol_tools: a easy-use & auto-ml molecule property prediction tool
Python
•
MIT License
•2•13•1•0•Updated Sep 15, 2025Sep 15, 2025
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
•47•179•9•5•Updated Sep 13, 2025Sep 13, 2025
deepmodeling-projects
Public
DeepModeling projects
awesome-list
Creative Commons Attribution Share Alike 4.0 International
•2•7•0•10•Updated Sep 12, 2025Sep 12, 2025
GPUMD
Public
Graphics Processing Units Molecular Dynamics
Cuda
•
GNU General Public License v3.0
•151•9•0•0•Updated Sep 11, 2025Sep 11, 2025
dpdata
Public
A Python package for manipulating atomistic data of software in computational science
python atomic-data
Python
•
GNU Lesser General Public License v3.0
•150•216•26•23•Updated Sep 10, 2025Sep 10, 2025
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
•
GNU Lesser General Public License v3.0
•185•357•30•11•Updated Sep 10, 2025Sep 10, 2025
dpgen2
Public
2nd generation of the Deep Potential GENerator
python concurrent-learning
Python
•
GNU Lesser General Public License v3.0
•37•40•16•7•Updated Sep 10, 2025Sep 10, 2025
DeePTB
Public
DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.
machine-learning dft tight-binding hamiltonian slater-koster
Python
•
GNU Lesser General Public License v3.0
•23•85•17•8•Updated Sep 8, 2025Sep 8, 2025
dpti
Public
A Python Package to Automate Thermodynamic Integration Calculations for Free Energy
workflow molecular-dynamics free-energy atomistic-simulations thermodynamic-integration
Python
•
GNU Lesser General Public License v3.0
•20•29•9•4•Updated Sep 8, 2025Sep 8, 2025
reacnetgenerator
Public
an automatic reaction network generator for reactive molecular dynamics simulation
python reaction hmm reactive network md
Python
•
GNU Lesser General Public License v3.0
•42•92•7•12•Updated Sep 8, 2025Sep 8, 2025
dpdispatcher
Public
generate HPC scheduler systems jobs input scripts and submit these scripts to HPC systems and poke until they finish
job-scheduler slurm lsf pbs python hpc
Python
•
GNU Lesser General Public License v3.0
•59•52•18•3•Updated Sep 8, 2025Sep 8, 2025
deepmd-gnn
Public
DeePMD-kit plugin for various graph neural network models
python pytorch mace deepmd nequip deepmd-kit
Python
•
GNU Lesser General Public License v3.0
•7•48•4•4•Updated Sep 8, 2025Sep 8, 2025
dpgui
Public
A web-based GUI for user inputs
vuejs webapp
Vue
•
GNU Lesser General Public License v3.0
•5•8•0•9•Updated Sep 8, 2025Sep 8, 2025
dargs
Public
Argument processing for the deep modeling project.
python
Python
•
GNU Lesser General Public License v3.0
•3•6•2•2•Updated Sep 8, 2025Sep 8, 2025
deepmodeling_sphinx
Public
Sphinx extension for DeepModeling projects
python sphinx
CSS
•
GNU Lesser General Public License v3.0
•6•3•0•4•Updated Sep 8, 2025Sep 8, 2025
LAMBench
Public
A benchmark for Large Atomistic Models
Python
•
MIT License
•7•7•1•1•Updated Sep 8, 2025Sep 8, 2025
args
Public
DeepModeling dargs arguments generation
npm-package
Python
•
GNU Lesser General Public License v3.0
•2•2•0•4•Updated Sep 8, 2025Sep 8, 2025
workflows
Public
reusing workflows and images for GitHub Actions
github-actions
4•4•0•2•Updated Sep 8, 2025Sep 8, 2025
ABACUS-agent-tools
Public
MCP tools to connect LLMs and ABACUS jobs
Python
•
GNU Lesser General Public License v3.0
•7•12•1•0•Updated Sep 8, 2025Sep 8, 2025
blog
Public
DeepModeling Blog
blog markdown
TeX
•
GNU Lesser General Public License v3.0
•9•3•0•6•Updated Sep 4, 2025Sep 4, 2025
jax-fem
Public
Differentiable Finite Element Method with JAX
topology-optimization finite-element-methods jax differentiable-programming
Python
•
GNU General Public License v3.0
•81•487•33•2•Updated Sep 3, 2025Sep 3, 2025
dflow
Public
Dflow is a Python framework for constructing scientific computing workflows (e.g. concurrent learning workflows) employing Argo Workflows as the workflow engine.
Python
•
GNU Lesser General Public License v3.0
•47•73•14•1•Updated Aug 25, 2025Aug 25, 2025
DeePDih
Public
Deep Potential driven molecular dihedral scan toolkit
Python
•
MIT License
•3•6•0•0•Updated Aug 5, 2025Aug 5, 2025
dftio
Public
dftio is to assist machine learning communities to transcript DFT output into a format that is easy to read or used by machine learning models.
Python
•
MIT License
•7•12•3•1•Updated Jul 28, 2025Jul 28, 2025
build-your-agent
Public
An open project initiated by the DeepModeling community focused on constructing intelligent agents for scientific research. It is committed to assembling a reusable and extensible set of Agent-Ready tools, promoting the development and practical deployment of research agents through open collaboration.
TypeScript
•
MIT License
•10•27•4•2•Updated Jul 24, 2025Jul 24, 2025