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

    Python GNU Lesser General Public License v3.0 Updated Feb 12, 2025
  • Uni-Dock Public

    Forked from dptech-corp/Uni-Dock

    Uni-Dock: a GPU-accelerated molecular docking program

    C++ 1 Updated Jan 25, 2025
  • Graph Neural Network Library for PyTorch

    Python MIT License Updated Jan 20, 2025
  • ORB forcefield models from Orbital Materials

    Python Apache License 2.0 Updated Jan 16, 2025
  • mattersim Public

    Forked from microsoft/mattersim

    MatterSim: A deep learning atomistic model across elements, temperatures and pressures.

    Python MIT License Updated Jan 15, 2025
  • AIS-Bench Public

    The benchmark suite of AI for Science applications

    Shell 2 MIT License Updated Dec 26, 2024
  • 🍻 A CLI workflow for the administration of macOS applications distributed as binaries

    Ruby BSD 2-Clause "Simplified" License Updated Dec 6, 2024
  • An electronic structure package based on either plane wave basis or numerical atomic orbitals.

    C++ GNU Lesser General Public License v3.0 Updated Nov 19, 2024
  • Make C++, CUDA, and MPI works in Jupyter Notebook

    Python 1 MIT License Updated Oct 16, 2024
  • A conda-smithy repository for unidock.

    BSD 3-Clause "New" or "Revised" License Updated Jun 27, 2024
  • A conda-smithy repository for deepmd-kit.

    Shell BSD 3-Clause "New" or "Revised" License Updated Jun 5, 2024
  • .trunk Public

    Used by Trunk. Learn more at https://docs.trunk.io/check/github-integration

    Updated May 24, 2024
  • A deep learning package for reacting flow

    Python 1 2 MIT License Updated May 6, 2024
  • pbdl-book Public

    Forked from tum-pbs/pbdl-book

    Welcome to the Physics-based Deep Learning Book (v0.2)

    Jupyter Notebook Updated Apr 29, 2024
  • tempofs Public

    Cast HTTP files to a file system.

    Python The Unlicense Updated Apr 23, 2024
  • tbplas Public

    Forked from deepmodeling/tbplas

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

    Other Updated Apr 8, 2024
  • pytorch Public

    Forked from pytorch/pytorch

    Tensors and Dynamic neural networks in Python with strong GPU acceleration

    Python Other Updated Apr 4, 2024
  • A machine learning-empowered computational fluid dynamics package for reacting flow at all speeds.

    C++ GNU General Public License v3.0 Updated Mar 30, 2024
  • A place to submit conda recipes before they become fully fledged conda-forge feedstocks

    Python BSD 3-Clause "New" or "Revised" License Updated Mar 12, 2024
  • A conda-smithy repository for abacus.

    BSD 3-Clause "New" or "Revised" License Updated Jan 5, 2024
  • DMFF Public

    Forked from deepmodeling/DMFF

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

    Python GNU Lesser General Public License v3.0 Updated Dec 12, 2023
  • Cloud-based Drug Binding Structure Prediction

    Jupyter Notebook MIT License Updated Jul 19, 2023
  • mirror-web Public

    Forked from tuna/mirror-web

    Source code of the web interface of https://mirrors.tuna.tsinghua.edu.cn/

    HTML GNU General Public License v2.0 Updated Jun 29, 2023
  • MEGADOCK Public

    Forked from akiyamalab/MEGADOCK

    An ultra-high-performance protein-protein docking for heterogeneous supercomputers

    C++ Other Updated Apr 11, 2023
  • Custom scripts for mirror jobs

    Python Updated Nov 15, 2022
  • hosts Public

    Forked from ineo6/hosts

    GitHub最新hosts。解决GitHub图片无法显示,加速GitHub网页浏览。

    TypeScript 3 MIT License Updated Oct 9, 2022
  • Turn clang-tidy warnings and fixes to comments in your pull request

    Python MIT License Updated Sep 7, 2022
  • taichi Public

    Forked from taichi-dev/taichi

    Productive & portable high-performance programming in Python.

    C++ Apache License 2.0 Updated Apr 19, 2022
  • mpi4jax Public

    Forked from mpi4jax/mpi4jax

    Zero-copy MPI communication of JAX arrays, for turbo-charged HPC applications in Python ⚡

    Python MIT License Updated Dec 9, 2021
  • libnpy Public

    Forked from llohse/libnpy

    C++ library for reading and writing of numpy's .npy files

    C++ MIT License Updated Nov 5, 2021