deepmodeling/deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics

Language: C++ - Size: 56.2 MB - Last synced: 28 days ago - Pushed: 28 days ago - Stars: 1,353 - Forks: 477

deepmodeling/dpgen

The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field

Language: Python - Size: 8.1 MB - Last synced: about 23 hours ago - Pushed: 1 day ago - Stars: 279 - Forks: 174

deepmodeling/dpdata

Manipulating multiple atomic simulation data formats, including DeePMD-kit, VASP, LAMMPS, ABACUS, etc.

Language: Python - Size: 6.32 MB - Last synced: 5 days ago - Pushed: 5 days ago - Stars: 181 - Forks: 127

deepmodeling/abacus-develop Fork of abacusmodeling/abacus-develop

An electronic structure package based on either plane wave basis or numerical atomic orbitals.

Language: C++ - Size: 126 MB - Last synced: 29 days ago - Pushed: 29 days ago - Stars: 139 - Forks: 114

deepmodeling/deepflame-dev Fork of deepflameCFD/deepflame-dev

A deep learning empowered open-source platform for reacting flow simulations

Language: C++ - Size: 217 MB - Last synced: 20 days ago - Pushed: 21 days ago - Stars: 121 - Forks: 55

deepmodeling/dpdispatcher

generate HPC scheduler systems jobs input scripts and submit these scripts to HPC systems and poke until they finish

Language: Python - Size: 2.64 MB - Last synced: 8 days ago - Pushed: 8 days ago - Stars: 38 - Forks: 54

deepmodeling/DMFF

DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular force field models.

Language: Python - Size: 22.2 MB - Last synced: 17 days ago - Pushed: 17 days ago - Stars: 136 - Forks: 41

deepmodeling/reacnetgenerator

an automatic reaction network generator for reactive molecular dynamics simulation

Language: Python - Size: 31.9 MB - Last synced: 1 day ago - Pushed: 2 days ago - Stars: 59 - Forks: 34

deepmodeling/deepks-kit

a package for developing machine learning-based chemically accurate energy and density functional models

Language: Python - Size: 6.68 MB - Last synced: 29 days ago - Pushed: 29 days ago - Stars: 97 - Forks: 32

deepmodeling/jax-fem

Differentiable Finite Element Method with JAX

Language: Python - Size: 76.6 MB - Last synced: 4 days ago - Pushed: 4 days ago - Stars: 151 - Forks: 30

deepmodeling/dflow Fork of dptech-corp/dflow

Dflow is a Python framework for constructing scientific computing workflows (e.g. concurrent learning workflows) employing Argo Workflows as the workflow engine.

Language: Python - Size: 9.16 MB - Last synced: 11 days ago - Pushed: 12 days ago - Stars: 52 - Forks: 23

deepmodeling/rid-kit

Reinforced dynamics

Language: Python - Size: 9.61 MB - Last synced: 17 days ago - Pushed: 29 days ago - Stars: 42 - Forks: 22

deepmodeling/dpti

A Python Package to Automate Thermodynamic Integration Calculations for Free Energy

Language: Python - Size: 697 KB - Last synced: 6 days ago - Pushed: 6 days ago - Stars: 19 - Forks: 20

deepmodeling/dpgen2 Fork of dptech-corp/dpgen2

2nd generation of the Deep Potential GENerator

Language: Python - Size: 1.39 MB - Last synced: 4 days ago - Pushed: 5 days ago - Stars: 28 - Forks: 20

deepmodeling/Uni-Fold Fork of dptech-corp/Uni-Fold-jax

Language: Python - Size: 1.46 MB - Last synced: about 1 year ago - Pushed: over 1 year ago - Stars: 89 - Forks: 19

deepmodeling/community

DeepModeling community content

Size: 1.46 MB - Last synced: about 1 month ago - Pushed: about 1 month ago - Stars: 77 - Forks: 19

deepmodeling/tutorials

Tutorials for DeepModeling projects.

Language: Python - Size: 3.61 MB - Last synced: about 1 year ago - Pushed: over 1 year ago - Stars: 12 - Forks: 18

deepmodeling/APEX

APEX: Alloy Properties EXplorer using simulations

Language: Python - Size: 16 MB - Last synced: 3 days ago - Pushed: 6 days ago - Stars: 15 - Forks: 17

deepmodeling/DeePTB

DeePTB: A deep learning package for tight-binding approach with ab initio accuracy.

Language: Python - Size: 95.6 MB - Last synced: 28 days ago - Pushed: about 1 month ago - Stars: 32 - Forks: 13

deepmodeling/AI4Science101

AI for Science

Language: Python - Size: 1.36 MB - Last synced: 9 months ago - Pushed: over 1 year ago - Stars: 66 - Forks: 12

deepmodeling/tutorials-cn

Language: Python - Size: 73.2 KB - Last synced: about 1 year ago - Pushed: over 1 year ago - Stars: 2 - Forks: 10

deepmodeling/AIS-Square

Size: 6.83 MB - Last synced: about 9 hours ago - Pushed: 1 day ago - Stars: 10 - Forks: 8

deepmodeling/docs

The home page of DeepModeling documentation.

Language: Python - Size: 25.4 KB - Last synced: 24 days ago - Pushed: about 1 month ago - Stars: 3 - Forks: 7

deepmodeling/fpop

Language: Python - Size: 244 KB - Last synced: about 1 month ago - Pushed: about 2 months ago - Stars: 1 - Forks: 7

deepmodeling/blog

DeepModeling Blog

Language: TeX - Size: 3.93 MB - Last synced: 8 days ago - Pushed: 8 days ago - Stars: 1 - Forks: 7

deepmodeling/deepmodeling_sphinx

Sphinx extension for DeepModeling projects

Language: CSS - Size: 68.4 KB - Last synced: 6 days ago - Pushed: 6 days ago - Stars: 2 - Forks: 6

deepmodeling/DeepH-pack Fork of mzjb/DeepH-pack

Deep neural networks for density functional theory Hamiltonian.

Language: Python - Size: 658 KB - Last synced: 5 months ago - Pushed: 5 months ago - Stars: 10 - Forks: 5

deepmodeling/workflows

reusing workflows and images for GitHub Actions

Size: 22.5 KB - Last synced: about 1 month ago - Pushed: about 1 month ago - Stars: 4 - Forks: 4

deepmodeling/dpgui

A web-based GUI for user inputs

Language: Vue - Size: 3.62 MB - Last synced: 6 days ago - Pushed: 6 days ago - Stars: 7 - Forks: 4

deepmodeling/lammps Fork of lammps/lammps

Public development project of the LAMMPS MD software package

Language: C++ - Size: 686 MB - Last synced: about 1 month ago - Pushed: about 1 month ago - Stars: 3 - Forks: 3

deepmodeling/CrystalFormer

Space Group Informed Transformer for Crystalline Materials Generation

Language: Jupyter Notebook - Size: 1.55 MB - Last synced: 18 days ago - Pushed: 18 days ago - Stars: 21 - Forks: 3

deepmodeling/.github

Size: 12.3 MB - Last synced: 29 days ago - Pushed: 29 days ago - Stars: 0 - Forks: 3

deepmodeling/args

DeepModeling dargs arguments generation

Language: Python - Size: 70.3 KB - Last synced: 28 days ago - Pushed: about 1 month ago - Stars: 2 - Forks: 2

deepmodeling/dargs

Argument processing for the deep modeling project.

Language: Python - Size: 137 KB - Last synced: 6 days ago - Pushed: 6 days ago - Stars: 5 - Forks: 2

deepmodeling/SC21_DP_Tutorial

SC21_DP_Tutorial

Language: Python - Size: 44.9 KB - Last synced: 9 months ago - Pushed: over 2 years ago - Stars: 8 - Forks: 2

deepmodeling/deepmodeling.github.io

The official website of DeepModeling

Size: 171 KB - Last synced: 9 months ago - Pushed: over 1 year ago - Stars: 1 - Forks: 2

deepmodeling/ADMP Fork of Roy-Kid/ADMP

Automatic Differentiation Multipole Moment Molecular Forcefield

Language: Python - Size: 1.12 MB - Last synced: about 1 year ago - Pushed: about 2 years ago - Stars: 2 - Forks: 1

deepmodeling/Psi-k_workshop_Nov21_Tutorial

Language: Jupyter Notebook - Size: 181 MB - Last synced: about 1 year ago - Pushed: over 2 years ago - Stars: 1 - Forks: 1

deepmodeling/deepmodeling-projects

DeepModeling projects

Size: 2.62 MB - Last synced: 1 day ago - Pushed: 3 days ago - Stars: 3 - Forks: 1

deepmodeling/deepmd-kit-test-environment

Docker images for deepmd-kit testing environments

Language: Dockerfile - Size: 33.2 KB - Last synced: 9 months ago - Pushed: 10 months ago - Stars: 0 - Forks: 1

deepmodeling/fealpy Fork of weihuayi/fealpy

Finite Element Analysis Library in Python

Language: Python - Size: 83.2 MB - Last synced: about 1 month ago - Pushed: about 1 month ago - Stars: 2 - Forks: 1

deepmodeling/dflow-op-cutter

Language: Python - Size: 11.7 KB - Last synced: about 1 year ago - Pushed: almost 2 years ago - Stars: 0 - Forks: 0

deepmodeling/deepmd-kit-recipes Fork of deepmd-kit-recipes/deepmd-kit-recipes

Conda recipes for DeePMD-kit. (Moved to https://github.com/deepmd-kit-recipes)

Size: 18.3 MB - Last synced: about 1 year ago - Pushed: over 3 years ago - Stars: 1 - Forks: 0

deepmodeling/openlam

Language: Python - Size: 20.5 KB - Last synced: 1 day ago - Pushed: 1 day ago - Stars: 0 - Forks: 0

deepmodeling/tbplas

Repository of TBPLaS (tight-binding package for large-scale simulation)

Size: 23.7 MB - Last synced: 2 months ago - Pushed: 2 months ago - Stars: 2 - Forks: 0

deepmodeling/argo-workflows Fork of zjgemi/argo-workflows

Workflow engine for Kubernetes

Size: 106 MB - Last synced: 2 months ago - Pushed: 2 months ago - Stars: 0 - Forks: 0

deepmodeling/plumed2 Fork of plumed/plumed2

Development version of plumed 2

Language: C++ - Size: 173 MB - Last synced: 11 months ago - Pushed: over 1 year ago - Stars: 1 - Forks: 0

deepmodeling/abacus-code-reviewer Fork of platisd/clang-tidy-pr-comments

Turn clang-tidy warnings and fixes to comments in your pull request

Language: Python - Size: 90.8 KB - Last synced: about 1 year ago - Pushed: almost 3 years ago - Stars: 1 - Forks: 0

deepmodeling/msys Fork of DEShawResearch/msys

Tools for preparation and analysis of systems for molecular dynamics.

Size: 23.3 MB - Last synced: about 1 year ago - Pushed: over 2 years ago - Stars: 1 - Forks: 0

deepmodeling/openfinite Fork of weihuayi/openfinite

Size: 1.58 MB - Last synced: about 1 year ago - Pushed: over 2 years ago - Stars: 1 - Forks: 0

deepmodeling/get-changed-files Fork of jitterbit/get-changed-files

Get all of the files changed/modified in a pull request or push's commits.

Language: TypeScript - Size: 438 KB - Last synced: about 1 year ago - Pushed: almost 3 years ago - Stars: 1 - Forks: 0

deepmodeling/GROMACS

mirror of https://gitlab.com/deepmodeling/gromacs

Language: C++ - Size: 172 MB - Last synced: 11 months ago - Pushed: over 2 years ago - Stars: 3 - Forks: 0