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deepmodeling

30 indexed repositories · View on GitHub

• deepmd-kit

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

  Python · 2037 stars

• Uni-Mol

  Official Repository for the Uni-Mol Series Methods

  Python · 1160 stars

• jax-fem

  Differentiable Finite Element Method with JAX

  Python · 754 stars

• dpgen

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

  Python · 399 stars

• dpdata

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

  Python · 254 stars

• DMFF

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

  Python · 198 stars

• Uni-Lab-OS

  A Platform for Laboratory Automation.

  Python · 177 stars

• CrystalFormer

  A Foundation Model for Crystal Structure Generation and Prediction

  Jupyter Notebook · 152 stars

• sciencepedia

  152 stars

• DeePTB

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

  Python · 122 stars

• deepks-kit

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

  Python · 120 stars

• reacnetgenerator

  an automatic reaction network generator for reactive molecular dynamics simulation

  Python · 103 stars

• SciAssess

  SciAssess is a comprehensive benchmark for evaluating Large Language Models' proficiency in scientific literature analysis across various...

  Python · 89 stars

• AI4S-agent-tools

  Collecting a variety of Agent-Ready tool modules

  Python · 89 stars

• dpdispatcher

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

  Python · 62 stars

• deepmd-gnn

  DeePMD-kit plugin for various graph neural network models

  Python · 56 stars

• rid-kit

  Reinforced dynamics

  Python · 52 stars

• dpti

  A Python Package to Automate Thermodynamic Integration Calculations for Free Energy

  Python · 42 stars

• build-your-agent

  An open project initiated by the DeepModeling community focused on constructing intelligent agents for scientific research. It is committ...

  TypeScript · 38 stars

• unimol_tools

  unimol_tools: a easy-use & auto-ml molecule property prediction tool

  Python · 34 stars

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