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aimsprop

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.

arpc_interactiveqc

Material for ARPC article on human interaction with quantum chemistry

bigchem

Distributed system for scaling quantum chemistry computations

bsie-gnn

chemcloud-client

Python client for TeraChem Cloud

chemcloud-server

Quantum Chemistry in the Cloud

chempixch

Recognising hand-drawn molecules with neural networks

chemvox

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 and medium sized molecules in a matter of seconds, offering universal easy access to quantum chemistry simulations.

eri-regent

geodesic-interpolate

Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations

j-eri-regent

Coulomb (J) matrix build from electron repulsion integrals (ERIs) using Regent

molar

Augmented-reality chemistry

mpi_tcfms_minimal

Extracted out the mpi communication logic between Terachem (server.cpp) and FMS (client.cpp) for debugging

networkx

Network Analysis in Python

pyseqm

an interface to semi-empirical quantum chemistry methods implemented with pytorch

qcengine

Quantum chemistry program executor and IO standardizer (QCSchema).

qchem_to_terachem_helper

retropath-web

tcpb-client

Python client for TeraChem's protobuf server mode

tcpb-cpp

terachem-manual

TeraChem User Manual

tinker8_tinkerbox

Tinker: Software Tools for Molecular Design

tinker9_tinkerbox

Tinker9: Next Generation of Tinker with GPU Support

traefik-reverse-proxy

Traefik router for swarm