Skip to content

Popular repositories Loading

  1. pyGSM pyGSM Public

    Thermal and photochemical reaction path optimization and discovery

    Python 62 27

  2. molecularGSM molecularGSM Public

    code for single-ended and double-ended molecular GSM

    C++ 56 30

  3. conformer-rl conformer-rl Public

    A deep reinforcement learning library for conformer generation.

    Python 19 5

  4. ZStruct ZStruct Public

    code for ZStruct-2

    C++ 14 7

  5. ActiveTransfer ActiveTransfer Public

    Jupyter Notebook 14 2

  6. py-conformational-sampling py-conformational-sampling Public

    Python 9 1

Repositories

Showing 10 of 32 repositories
  • SlaterGPU Public
    C++ 7 3 9 3 Updated Mar 29, 2025
  • Scripts Public

    This repository is for scripts developed by the group so that we do not waste time reinventing the wheel.

    Python 3 4 1 0 Updated Mar 26, 2025
  • libcint Public Forked from sunqm/libcint

    general GTO integrals for quantum chemistry

    C 0 Apache-2.0 82 0 0 Updated Mar 6, 2025
  • Python 0 MIT 2 0 0 Updated Mar 5, 2025
  • nanoflann Public Forked from jlblancoc/nanoflann

    nanoflann: a C++11 header-only library for Nearest Neighbor (NN) search with KD-trees

    C++ 0 502 0 0 Updated Feb 26, 2025
  • SymbolicRegression.jl Public Forked from MilesCranmer/SymbolicRegression.jl

    Distributed High-Performance Symbolic Regression in Julia

    Julia 0 Apache-2.0 97 0 1 Updated Feb 14, 2025
  • first-contributions Public Forked from firstcontributions/first-contributions

    🚀✨ Help beginners to contribute to open source projects

    0 MIT 84,842 0 0 Updated Feb 5, 2025
  • pixi-nvhpc-recipe Public

    Testing out pixi build recipe for using pixi to manage projects built with nvidia hpc sdk

    Shell 1 MIT 0 0 0 Updated Feb 1, 2025
  • molecularGSM Public

    code for single-ended and double-ended molecular GSM

    C++ 56 MIT 30 3 0 Updated Jan 22, 2025
  • Local_Conditions_DFT Public

    Code for evaluating 6 local conditions in DFT for GGA functionals.

    Jupyter Notebook 0 0 0 0 Updated Jan 2, 2025

Top languages

Loading…

Most used topics

Loading…