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    27 repositories

    • neb-dynamics

      Public
      Python
      •0•1•2•0•Updated Mar 13, 2025Mar 13, 2025

    • PBCNonOrbital

      Public
      Energies and derivatives for nuclear repulsion and Becke weight with PBCs
      C++
      •1•0•0•0•Updated Mar 8, 2025Mar 8, 2025

    • chemcloud-server

      Public
      Quantum Chemistry in the Cloud
      cloudquantum-chemistry
      Python
      •0•1•10•0•Updated Mar 8, 2025Mar 8, 2025

    • chemcloud-client

      Public
      Python client for TeraChem Cloud
      cloud-computingquantum-chemistry
      Python
      •
      MIT License
      •3•11•2•0•Updated Mar 6, 2025Mar 6, 2025

    • bigchem

      Public
      Distributed system for scaling quantum chemistry computations
      Python
      •
      MIT License
      •2•16•3•0•Updated Mar 6, 2025Mar 6, 2025

    • tcpb-client

      Public
      Python client for TeraChem's protobuf server mode
      quantum-chemistry
      Python
      •
      MIT License
      •3•0•7•1•Updated Feb 7, 2025Feb 7, 2025

    • PYSEQM

      Public
      an interface to semi-empirical quantum chemistry methods implemented with pytorch
      Python
      •
      Other
      •19•0•0•0•Updated Feb 5, 2025Feb 5, 2025

    • terachem-manual

      Public
      TeraChem User Manual
      0•0•0•0•Updated Nov 6, 2023Nov 6, 2023

    • molar

      Public
      Augmented-reality chemistry
      chemistryaugmented-reality
      Swift
      •
      Apache License 2.0
      •2•9•2•0•Updated Aug 28, 2023Aug 28, 2023

    • qchem_to_terachem_helper

      Public
      Python
      •0•0•0•0•Updated Jun 29, 2023Jun 29, 2023

    • eri-regent

      Public
      C
      •
      MIT License
      •0•0•0•0•Updated 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.
      analysisnonadiabaticdynamics
      Python
      •
      MIT License
      •3•3•3•1•Updated Mar 31, 2023Mar 31, 2023

    • traefik-reverse-proxy

      Public
      Traefik router for swarm
      cloud
      Shell
      •0•0•0•0•Updated Feb 23, 2023Feb 23, 2023

    • ARPC_InteractiveQC

      Public
      Material for ARPC article on human interaction with quantum chemistry
      papers-with-code
      Python
      •0•2•0•0•Updated Jan 11, 2023Jan 11, 2023

    • BSIE-GNN

      Public
      Jupyter Notebook
      •
      Apache License 2.0
      •0•3•0•0•Updated Dec 22, 2022Dec 22, 2022

    • ChemPixCH

      Public
      Recognising hand-drawn molecules with neural networks
      papers-with-code
      Python
      •
      Apache License 2.0
      •5•30•4•0•Updated Nov 5, 2022Nov 5, 2022

    • tcpb-cpp

      Public
      quantum-chemistry
      C++
      •3•6•0•0•Updated Oct 3, 2022Oct 3, 2022

    • j-eri-regent

      Public
      Coulomb (J) matrix build from electron repulsion integrals (ERIs) using Regent
      quantum-chemistryregent
      C
      •1•2•0•0•Updated Jul 11, 2022Jul 11, 2022

    • retropath-web

      Public
      HTML
      •
      MIT License
      •0•0•0•0•Updated Jul 2, 2022Jul 2, 2022

    • lightspeed

      Public
      Lightspeed: An ultralight C++/Python library for electronic structure theory development
      C++
      •
      Other
      •9•0•0•0•Updated Jun 17, 2022Jun 17, 2022

    • MPI_TCFMS_minimal

      Public
      Extracted out the mpi communication logic between Terachem (server.cpp) and FMS (client.cpp) for debugging
      quantum-chemistrynonadiabaticdynamics
      C++
      •0•1•0•0•Updated May 11, 2022May 11, 2022

    • tinker9_tinkerbox

      Public
      Tinker9: Next Generation of Tinker with GPU Support
      C++
      •
      Other
      •29•0•0•0•Updated Mar 27, 2022Mar 27, 2022

    • tinker8_tinkerbox

      Public
      Tinker: Software Tools for Molecular Design
      Fortran
      •
      Other
      •67•0•0•0•Updated Feb 9, 2022Feb 9, 2022

    • QCEngine

      Public
      Quantum chemistry program executor and IO standardizer (QCSchema).
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •82•0•0•0•Updated 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…
      cloudpapers-with-code
      Python
      •
      Other
      •1•6•0•0•Updated Jan 11, 2021Jan 11, 2021

    • networkx

      Public
      Network Analysis in Python
      Python
      •
      Other
      •3.3k•0•0•0•Updated Nov 7, 2020Nov 7, 2020

    • geodesic-interpolate

      Public
      Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations
      Python
      •15•0•0•0•Updated Aug 19, 2018Aug 19, 2018