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GitHub / deepmodeling 35 repositories
Define the future of scientific computing together
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: 1 day 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: 6 days ago - Pushed: 6 days ago - Stars: 181 - Forks: 127
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/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/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: 18 days ago - Pushed: 18 days ago - Stars: 136 - Forks: 41
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/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: 30 days ago - Stars: 97 - Forks: 32
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/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/reacnetgenerator
an automatic reaction network generator for reactive molecular dynamics simulation
Language: Python - Size: 31.9 MB - Last synced: 2 days ago - Pushed: 3 days ago - Stars: 59 - Forks: 34
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: 12 days ago - Pushed: 12 days ago - Stars: 52 - Forks: 23
deepmodeling/rid-kit
Reinforced dynamics
Language: Python - Size: 9.61 MB - Last synced: 18 days ago - Pushed: 30 days ago - Stars: 42 - Forks: 22
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/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/dpgen2 Fork of dptech-corp/dpgen2
2nd generation of the Deep Potential GENerator
Language: Python - Size: 1.39 MB - Last synced: 5 days ago - Pushed: 6 days ago - Stars: 28 - Forks: 20
deepmodeling/CrystalFormer
Space Group Informed Transformer for Crystalline Materials Generation
Language: Jupyter Notebook - Size: 1.55 MB - Last synced: 18 days ago - Pushed: 19 days ago - Stars: 21 - Forks: 3
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/APEX
APEX: Alloy Properties EXplorer using simulations
Language: Python - Size: 16 MB - Last synced: 4 days ago - Pushed: 6 days ago - Stars: 15 - Forks: 17
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/AIS-Square
Size: 6.83 MB - Last synced: about 16 hours ago - Pushed: 1 day ago - Stars: 10 - Forks: 8
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/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/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/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/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/docs
The home page of DeepModeling documentation.
Language: Python - Size: 25.4 KB - Last synced: 25 days ago - Pushed: about 1 month ago - Stars: 3 - Forks: 7
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
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/deepmodeling-projects
DeepModeling projects
Size: 2.62 MB - Last synced: 2 days ago - Pushed: 3 days ago - Stars: 3 - Forks: 1
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/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/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/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/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/tutorials-cn
Language: Python - Size: 73.2 KB - Last synced: about 1 year ago - Pushed: over 1 year ago - Stars: 2 - Forks: 10
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/fpop
Language: Python - Size: 244 KB - Last synced: about 1 month ago - Pushed: about 2 months ago - Stars: 1 - Forks: 7
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/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/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/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/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/blog
DeepModeling Blog
Language: TeX - Size: 3.93 MB - Last synced: 8 days ago - Pushed: 8 days ago - Stars: 1 - Forks: 7
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/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/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/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/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/openlam
Language: Python - Size: 20.5 KB - Last synced: 1 day ago - Pushed: 1 day ago - Stars: 0 - Forks: 0
deepmodeling/.github
Size: 12.3 MB - Last synced: 29 days ago - Pushed: 29 days ago - Stars: 0 - Forks: 3