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Martinez Group (mtzgroup)

Martinez Group

mtzgroup

Geek Repo

Code for the Martinez Group at Stanford University

Location:Pale blue dot

Home Page:https://mtzweb.stanford.edu

Twitter:@mtzlab

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Martinez Group's repositories

ChemPixCH

Recognising hand-drawn molecules with neural networks

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chemcloud-client

Python client for TeraChem Cloud

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molar

Augmented-reality chemistry

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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.

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tcpb-cpp

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bigchem

Distributed system for scaling quantum chemistry computations

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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.

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BSIE-GNN

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ARPC_InteractiveQC

Material for ARPC article on human interaction with quantum chemistry

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j-eri-regent

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

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chemcloud-server

Quantum Chemistry in the Cloud

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MPI_TCFMS_minimal

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

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tcpb-client

Python client for TeraChem's protobuf server mode

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terachem-manual

TeraChem User Manual

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eri-regent

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geodesic-interpolate

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

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networkx

Network Analysis in Python

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PYSEQM

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

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QCEngine

Quantum chemistry program executor and IO standardizer (QCSchema).

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qchem_to_terachem_helper

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retropath-web

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tinker8_tinkerbox

Tinker: Software Tools for Molecular Design

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tinker9_tinkerbox

Tinker9: Next Generation of Tinker with GPU Support

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traefik-reverse-proxy

Traefik router for swarm

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