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deepmodeling

索引済みのリポジトリ 30 件 · GitHub で見る

• deepmd-kit

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

  Python · スター 2037 個

• Uni-Mol

  Official Repository for the Uni-Mol Series Methods

  Python · スター 1160 個

• jax-fem

  Differentiable Finite Element Method with JAX

  Python · スター 754 個

• dpgen

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

  Python · スター 399 個

• dpdata

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

  Python · スター 254 個

• DMFF

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

  Python · スター 198 個

• Uni-Lab-OS

  A Platform for Laboratory Automation.

  Python · スター 177 個

• CrystalFormer

  A Foundation Model for Crystal Structure Generation and Prediction

  Jupyter Notebook · スター 152 個

• sciencepedia

  スター 152 個

• DeePTB

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

  Python · スター 122 個

• deepks-kit

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

  Python · スター 120 個

• reacnetgenerator

  an automatic reaction network generator for reactive molecular dynamics simulation

  Python · スター 103 個

• SciAssess

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

  Python · スター 89 個

• AI4S-agent-tools

  Collecting a variety of Agent-Ready tool modules

  Python · スター 89 個

• dpdispatcher

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

  Python · スター 62 個

• deepmd-gnn

  DeePMD-kit plugin for various graph neural network models

  Python · スター 56 個

• rid-kit

  Reinforced dynamics

  Python · スター 52 個

• dpti

  A Python Package to Automate Thermodynamic Integration Calculations for Free Energy

  Python · スター 42 個

• build-your-agent

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

  TypeScript · スター 38 個

• unimol_tools

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

  Python · スター 34 個

• ほか 10 件のリポジトリは GitHub で見る にあります