deepmodeling/CrystalFormer

Space Group Informed Transformer for Crystalline Materials Generation

Language: Jupyter Notebook - Size: 1.62 MB - Last synced at: about 12 hours ago - Pushed at: 6 days ago - Stars: 92 - Forks: 12

deepmodeling/dpgen2 Fork of dptech-corp/dpgen2

2nd generation of the Deep Potential GENerator

Language: Python - Size: 1.48 MB - Last synced at: 3 days ago - Pushed at: 3 days ago - Stars: 38 - Forks: 30

deepmodeling/Uni-Mol

Official Repository for the Uni-Mol Series Methods

Language: Python - Size: 22.1 MB - Last synced at: 3 days ago - Pushed at: 3 days ago - Stars: 841 - Forks: 139

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: 9.9 MB - Last synced at: 4 days ago - Pushed at: 4 days ago - Stars: 70 - Forks: 28

deepmodeling/LAMBench

A benchmark for Large Atomic Models

Language: Python - Size: 2.14 MB - Last synced at: 5 days ago - Pushed at: 5 days ago - Stars: 1 - Forks: 0

deepmodeling/DeePTB

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

Language: Python - Size: 119 MB - Last synced at: 6 days ago - Pushed at: 6 days ago - Stars: 75 - Forks: 18

deepmodeling/dpdispatcher

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

Language: Python - Size: 2.7 MB - Last synced at: 3 days ago - Pushed at: 3 days ago - Stars: 51 - Forks: 56

deepmodeling/.github

Size: 20.5 MB - Last synced at: 7 days ago - Pushed at: 7 days ago - Stars: 0 - Forks: 3

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: 144 MB - Last synced at: 7 days ago - Pushed at: 7 days ago - Stars: 193 - Forks: 140

deepmodeling/deepmodeling-projects

DeepModeling projects

Size: 2.79 MB - Last synced at: 4 days ago - Pushed at: 7 days ago - Stars: 6 - Forks: 2

deepmodeling/deepmd-kit

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

Language: Python - Size: 63.4 MB - Last synced at: 6 days ago - Pushed at: 8 days ago - Stars: 1,628 - Forks: 542

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

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

Language: C++ - Size: 227 MB - Last synced at: 9 days ago - Pushed at: 9 days ago - Stars: 165 - Forks: 67

deepmodeling/reacnetgenerator

an automatic reaction network generator for reactive molecular dynamics simulation

Language: Python - Size: 32.2 MB - Last synced at: 3 days ago - Pushed at: 3 days ago - Stars: 87 - Forks: 41

deepmodeling/AIS-Square

Size: 6.93 MB - Last synced at: 11 days ago - Pushed at: 11 days ago - Stars: 13 - Forks: 8

deepmodeling/dpti

A Python Package to Automate Thermodynamic Integration Calculations for Free Energy

Language: Python - Size: 766 KB - Last synced at: 3 days ago - Pushed at: 3 days ago - Stars: 26 - Forks: 20

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.

Language: Python - Size: 2.85 MB - Last synced at: 16 days ago - Pushed at: 16 days ago - Stars: 8 - Forks: 4

deepmodeling/deepmd-gnn

DeePMD-kit plugin for various graph neural network models

Language: Python - Size: 1.71 MB - Last synced at: 3 days ago - Pushed at: 3 days ago - Stars: 41 - Forks: 7

deepmodeling/jax-fem

Differentiable Finite Element Method with JAX

Language: Python - Size: 79.1 MB - Last synced at: 17 days ago - Pushed at: about 1 month ago - Stars: 370 - Forks: 59

deepmodeling/GPUMD Fork of brucefan1983/GPUMD

Graphics Processing Units Molecular Dynamics

Language: Cuda - Size: 265 MB - Last synced at: 19 days ago - Pushed at: 19 days ago - Stars: 6 - Forks: 0

deepmodeling/dpdata

A Python package for manipulating atomistic data of software in computational science

Language: Python - Size: 6.46 MB - Last synced at: 8 days ago - Pushed at: 8 days ago - Stars: 209 - Forks: 139

deepmodeling/APEX

APEX: Alloy Properties EXplorer using simulations

Language: Python - Size: 18.4 MB - Last synced at: 10 days ago - Pushed at: 21 days ago - Stars: 32 - Forks: 23

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: 22.4 MB - Last synced at: 19 days ago - Pushed at: 22 days ago - Stars: 173 - Forks: 46

deepmodeling/blog

DeepModeling Blog

Language: TeX - Size: 3.82 MB - Last synced at: 24 days ago - Pushed at: 24 days ago - Stars: 2 - Forks: 8

deepmodeling/dpgen

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

Language: Python - Size: 8.17 MB - Last synced at: 8 days ago - Pushed at: 8 days ago - Stars: 335 - Forks: 178

deepmodeling/dargs

Argument processing for the deep modeling project.

Language: Python - Size: 200 KB - Last synced at: 3 days ago - Pushed at: 3 days ago - Stars: 6 - Forks: 3

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 at: 9 days ago - Pushed at: 7 months ago - Stars: 107 - Forks: 40

deepmodeling/tutorials

Tutorials for DeepModeling projects.

Language: Python - Size: 3.58 MB - Last synced at: 29 days ago - Pushed at: 29 days ago - Stars: 14 - Forks: 23

deepmodeling/openlam

Language: Python - Size: 30.3 KB - Last synced at: 23 days ago - Pushed at: 3 months ago - Stars: 17 - Forks: 5

deepmodeling/dpgui

A web-based GUI for user inputs

Language: Vue - Size: 3.07 MB - Last synced at: 3 days ago - Pushed at: 3 days ago - Stars: 8 - Forks: 5

deepmodeling/DeePDih

Deep Potential driven molecular dihedral scan toolkit

Language: Python - Size: 5.57 MB - Last synced at: 23 days ago - Pushed at: 4 months ago - Stars: 6 - Forks: 3

deepmodeling/rid-kit

Reinforced dynamics

Language: Python - Size: 25.3 MB - Last synced at: 23 days ago - Pushed at: about 1 month ago - Stars: 47 - Forks: 24

deepmodeling/deepmodeling_sphinx

Sphinx extension for DeepModeling projects

Language: CSS - Size: 86.9 KB - Last synced at: 3 days ago - Pushed at: 3 days ago - Stars: 3 - Forks: 7

deepmodeling/dflow-op-cutter

Language: Python - Size: 11.7 KB - Last synced at: about 1 month ago - Pushed at: about 1 year ago - Stars: 1 - Forks: 2

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

Deep neural networks for density functional theory Hamiltonian.

Language: Python - Size: 658 KB - Last synced at: about 1 month ago - Pushed at: about 1 year ago - Stars: 13 - Forks: 6

deepmodeling/args

DeepModeling dargs arguments generation

Language: Python - Size: 82 KB - Last synced at: 23 days ago - Pushed at: about 2 months ago - Stars: 2 - Forks: 2

deepmodeling/LibRI Fork of abacusmodeling/LibRI

Language: C++ - Size: 299 KB - Last synced at: 2 months ago - Pushed at: 2 months ago - Stars: 6 - Forks: 1

deepmodeling/fpop

Language: Python - Size: 285 KB - Last synced at: 11 days ago - Pushed at: 10 months ago - Stars: 3 - Forks: 13

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

Language: Python - Size: 1.46 MB - Last synced at: about 1 month ago - Pushed at: about 1 year ago - Stars: 92 - Forks: 18

deepmodeling/fealpy Fork of weihuayi/fealpy

Finite Element Analysis Library in Python

Language: Python - Size: 86 MB - Last synced at: about 1 month ago - Pushed at: about 1 year ago - Stars: 6 - Forks: 2

deepmodeling/AI4Science101

AI for Science

Language: Python - Size: 1.36 MB - Last synced at: 23 days ago - Pushed at: about 1 year ago - Stars: 90 - Forks: 15

deepmodeling/tbplas

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

Size: 23.7 MB - Last synced at: about 1 month ago - Pushed at: about 1 year ago - Stars: 9 - Forks: 5

deepmodeling/ADMP Fork of Roy-Kid/ADMP

Automatic Differentiation Multipole Moment Molecular Forcefield

Language: Python - Size: 1.12 MB - Last synced at: about 1 month ago - Pushed at: about 1 year ago - Stars: 3 - Forks: 3

deepmodeling/community

DeepModeling community content

Size: 1.49 MB - Last synced at: about 1 month ago - Pushed at: 7 months ago - Stars: 85 - Forks: 21

deepmodeling/docs

The home page of DeepModeling documentation.

Language: Python - Size: 23.4 KB - Last synced at: 23 days ago - Pushed at: 6 months ago - Stars: 3 - Forks: 7

deepmodeling/deepmodeling.github.io

The official website of DeepModeling

Size: 151 KB - Last synced at: 23 days ago - Pushed at: 8 months ago - Stars: 2 - Forks: 3

deepmodeling/cemo

Language: Python - Size: 6.05 MB - Last synced at: about 1 month ago - Pushed at: 10 months ago - Stars: 0 - Forks: 0

deepmodeling/workflows

reusing workflows and images for GitHub Actions

Size: 22.5 KB - Last synced at: 23 days ago - Pushed at: about 1 year ago - Stars: 4 - Forks: 4

deepmodeling/lammps Fork of lammps/lammps

Public development project of the LAMMPS MD software package

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

deepmodeling/GROMACS

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

Language: C++ - Size: 172 MB - Last synced at: 18 days ago - Pushed at: about 1 year ago - Stars: 4 - Forks: 2

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

Workflow engine for Kubernetes

Size: 106 MB - Last synced at: 11 months ago - Pushed at: 11 months ago - Stars: 0 - Forks: 1

deepmodeling/tutorials-cn

Language: Python - Size: 73.2 KB - Last synced at: 23 days ago - Pushed at: about 1 year ago - Stars: 3 - Forks: 12

deepmodeling/plumed2 Fork of plumed/plumed2

Development version of plumed 2

Language: C++ - Size: 173 MB - Last synced at: almost 2 years ago - Pushed at: 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 at: about 2 years ago - Pushed at: almost 4 years ago - Stars: 1 - 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 at: about 2 years ago - Pushed at: over 4 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 at: about 2 years ago - Pushed at: almost 4 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 at: about 2 years ago - Pushed at: over 3 years ago - Stars: 1 - Forks: 0

deepmodeling/openfinite Fork of weihuayi/openfinite

Size: 1.58 MB - Last synced at: about 1 month ago - Pushed at: about 1 year ago - Stars: 1 - Forks: 1