mtzgroup/j-eri-regent

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Created almost 3 years ago
Updated over 2 years ago

mtzgroup/j-eri-regent

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

ChemPixCH

Recognising hand-drawn molecules with neural networks

chemcloud-client

Python client for TeraChem Cloud

molar

Augmented-reality chemistry

bigchem

Distributed system for scaling quantum chemistry computations

tcpb-cpp

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.

BSIE-GNN

Jupyter Notebook

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

chemcloud-server

Quantum Chemistry in the Cloud

MPI_TCFMS_minimal

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