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    • Quantum Chemistry in the Cloud
      Python
      0180Updated Dec 20, 2024Dec 20, 2024
    • Python client for TeraChem Cloud
      Python
      MIT License
      31150Updated Dec 20, 2024Dec 20, 2024
    • bigchem

      Public
      Distributed system for scaling quantum chemistry computations
      Python
      MIT License
      21330Updated Dec 20, 2024Dec 20, 2024
    • Python
      0010Updated Dec 13, 2024Dec 13, 2024
    • Python client for TeraChem's protobuf server mode
      Python
      MIT License
      3071Updated Dec 4, 2024Dec 4, 2024
    • Energies and derivatives for nuclear repulsion and Becke weight with PBCs
      C++
      0000Updated Dec 2, 2024Dec 2, 2024
    • PYSEQM

      Public
      an interface to semi-empirical quantum chemistry methods implemented with pytorch
      Python
      Other
      18000Updated Nov 14, 2024Nov 14, 2024
    • TeraChem User Manual
      0000Updated Nov 6, 2023Nov 6, 2023
    • molar

      Public
      Augmented-reality chemistry
      Swift
      Apache License 2.0
      2920Updated Aug 28, 2023Aug 28, 2023
    • Python
      0000Updated Jun 29, 2023Jun 29, 2023
    • C
      MIT License
      0000Updated Jun 2, 2023Jun 2, 2023
    • aimsprop

      Public
      A repository for the representation and manipulation of AIMS-type trajectories, particularly for use in computing time-dependent properties (bond lengths, angles, torsions, X-ray scattering, UED, photoelectron, UV-Vis, etc) in a semi-uniform manner.
      Python
      MIT License
      3331Updated Mar 31, 2023Mar 31, 2023
    • Traefik router for swarm
      Shell
      0000Updated Feb 23, 2023Feb 23, 2023
    • Material for ARPC article on human interaction with quantum chemistry
      Python
      0200Updated Jan 11, 2023Jan 11, 2023
    • BSIE-GNN

      Public
      Jupyter Notebook
      Apache License 2.0
      0300Updated Dec 22, 2022Dec 22, 2022
    • ChemPixCH

      Public
      Recognising hand-drawn molecules with neural networks
      Python
      Apache License 2.0
      53040Updated Nov 5, 2022Nov 5, 2022
    • tcpb-cpp

      Public
      C++
      3600Updated Oct 3, 2022Oct 3, 2022
    • Coulomb (J) matrix build from electron repulsion integrals (ERIs) using Regent
      C
      1200Updated Jul 11, 2022Jul 11, 2022
    • HTML
      MIT License
      0000Updated Jul 2, 2022Jul 2, 2022
    • Lightspeed: An ultralight C++/Python library for electronic structure theory development
      C++
      Other
      9000Updated Jun 17, 2022Jun 17, 2022
    • Extracted out the mpi communication logic between Terachem (server.cpp) and FMS (client.cpp) for debugging
      C++
      0100Updated May 11, 2022May 11, 2022
    • Tinker9: Next Generation of Tinker with GPU Support
      C++
      Other
      28000Updated Mar 27, 2022Mar 27, 2022
    • Tinker: Software Tools for Molecular Design
      Fortran
      Other
      62000Updated Feb 9, 2022Feb 9, 2022
    • QCEngine

      Public
      Quantum chemistry program executor and IO standardizer (QCSchema).
      Python
      BSD 3-Clause "New" or "Revised" License
      82000Updated May 20, 2021May 20, 2021
    • ChemVox

      Public
      This is the python source code of ChemVox (https://www.amazon.com/dp/B08G1C97J5). ChemVox is a free, ready to use Alexa skill that interfaces Amazon Web Services (AWS) with the PubChem chemical database and the TeraChem Cloud framework for cloud based quantum chemistry. ChemVox can answer questions related to the electronic properties of small a…
      Python
      Other
      1600Updated Jan 11, 2021Jan 11, 2021
    • networkx

      Public
      Network Analysis in Python
      Python
      Other
      3.3k000Updated Nov 7, 2020Nov 7, 2020
    • Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations
      Python
      14000Updated Aug 19, 2018Aug 19, 2018