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
deepmd-kit
A deep learning package for many-body potential energy representation and molecular dynamics
DeePTB
DeePTB: A deep learning package for tight-binding approach with ab initio accuracy.
dflow
Dflow is a Python framework for constructing scientific computing workflows (e.g. concurrent learning workflows) employing Argo Workflows as the workflow engine.
DMFF
DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular force field models.
dpdata
Manipulating multiple atomic simulation data formats, including DeePMD-kit, VASP, LAMMPS, ABACUS, etc.
dpgen
The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field
jax-fem
Differentiable Finite Element Method with JAX
tbplas
Repository of TBPLaS (tight-binding package for large-scale simulation)
DeepModeling's Repositories
deepmodeling/deepmd-kit
A deep learning package for many-body potential energy representation and molecular dynamics
deepmodeling/dpgen
The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field
deepmodeling/dpdata
Manipulating multiple atomic simulation data formats, including DeePMD-kit, VASP, LAMMPS, ABACUS, etc.
deepmodeling/jax-fem
Differentiable Finite Element Method with JAX
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/deepflame-dev
A deep learning empowered open-source platform for reacting flow simulations
deepmodeling/deepks-kit
a package for developing machine learning-based chemically accurate energy and density functional models
deepmodeling/community
DeepModeling community content
deepmodeling/reacnetgenerator
an automatic reaction network generator for reactive molecular dynamics simulation
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/rid-kit
Reinforced dynamics
deepmodeling/dpdispatcher
generate HPC scheduler systems jobs input scripts and submit these scripts to HPC systems and poke until they finish
deepmodeling/DeePTB
DeePTB: A deep learning package for tight-binding approach with ab initio accuracy.
deepmodeling/CrystalFormer
Space Group Informed Transformer for Crystalline Materials Generation
deepmodeling/dpgen2
2nd generation of the Deep Potential GENerator
deepmodeling/APEX
APEX: Alloy Properties EXplorer using simulations
deepmodeling/dpti
A Python Package to Automate Thermodynamic Integration Calculations for Free Energy
deepmodeling/tutorials
Tutorials for DeepModeling projects.
deepmodeling/AIS-Square
deepmodeling/dpgui
A web-based GUI for user inputs
deepmodeling/dargs
Argument processing for the deep modeling project.
deepmodeling/deepmodeling-projects
DeepModeling projects
deepmodeling/args
DeepModeling dargs arguments generation
deepmodeling/deepmodeling_sphinx
Sphinx extension for DeepModeling projects
deepmodeling/fealpy
Finite Element Analysis Library in Python
deepmodeling/blog
DeepModeling Blog
deepmodeling/.github
deepmodeling/argo-workflows
Workflow engine for Kubernetes
deepmodeling/openlam