Pinned Repositories
abacus-develop
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
APEX
APEX: Alloy Properties EXplorer using simulations
deepflame-dev
A deep learning empowered open-source platform for reacting flow simulations
deepmd-kit
A deep learning package for many-body potential energy representation and molecular dynamics
DeePTB
DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.
dpdata
A Python package for manipulating atomistic data of software in computational science
dpgen
The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field
GPUMD
Graphics Processing Units Molecular Dynamics
jax-fem
Differentiable Finite Element Method with JAX
Uni-Mol
Official Repository for the Uni-Mol Series Methods
DeepModeling's Repositories
deepmodeling/deepmd-kit
A deep learning package for many-body potential energy representation and molecular dynamics
deepmodeling/jax-fem
Differentiable Finite Element Method with JAX
deepmodeling/dpgen
The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field
deepmodeling/dpdata
A Python package for manipulating atomistic data of software in computational science
deepmodeling/abacus-develop
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
deepmodeling/DMFF
DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular force field models.
deepmodeling/reacnetgenerator
an automatic reaction network generator for reactive molecular dynamics simulation
deepmodeling/DeePTB
DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.
deepmodeling/dflow
Dflow is a Python framework for constructing scientific computing workflows (e.g. concurrent learning workflows) employing Argo Workflows as the workflow engine.
deepmodeling/AI4S-agent-tools
Collecting a variety of Agent-Ready tool modules
deepmodeling/dpdispatcher
generate HPC scheduler systems jobs input scripts and submit these scripts to HPC systems and poke until they finish
deepmodeling/deepmd-gnn
DeePMD-kit plugin for various graph neural network models
deepmodeling/dpgen2
2nd generation of the Deep Potential GENerator
deepmodeling/dpti
A Python Package to Automate Thermodynamic Integration Calculations for Free Energy
deepmodeling/build-your-agent
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.
deepmodeling/AIS-Square
deepmodeling/unimol_tools
unimol_tools: a easy-use & auto-ml molecule property prediction tool
deepmodeling/ABACUS-agent-tools
MCP tools to connect LLMs and ABACUS jobs
deepmodeling/dftio
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.
deepmodeling/GPUMD
Graphics Processing Units Molecular Dynamics
deepmodeling/dpgui
A web-based GUI for user inputs
deepmodeling/deepmodeling-projects
DeepModeling projects
deepmodeling/LAMBench
A benchmark for Large Atomistic Models
deepmodeling/dargs
Argument processing for the deep modeling project.
deepmodeling/DeePDih
Deep Potential driven molecular dihedral scan toolkit
deepmodeling/workflows
reusing workflows and images for GitHub Actions
deepmodeling/blog
DeepModeling Blog
deepmodeling/deepmodeling_sphinx
Sphinx extension for DeepModeling projects
deepmodeling/args
DeepModeling dargs arguments generation
deepmodeling/.github