Pinned Repositories
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
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.
j-eri-regent
Coulomb (J) matrix build from electron repulsion integrals (ERIs) using Regent
molar
Augmented-reality chemistry
tcpb-cpp
Martinez Group's Repositories
mtzgroup/ChemPixCH
Recognising hand-drawn molecules with neural networks
mtzgroup/chemcloud-client
Python client for TeraChem Cloud
mtzgroup/molar
Augmented-reality chemistry
mtzgroup/bigchem
Distributed system for scaling quantum chemistry computations
mtzgroup/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.
mtzgroup/tcpb-cpp
mtzgroup/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.
mtzgroup/BSIE-GNN
mtzgroup/ARPC_InteractiveQC
Material for ARPC article on human interaction with quantum chemistry
mtzgroup/j-eri-regent
Coulomb (J) matrix build from electron repulsion integrals (ERIs) using Regent
mtzgroup/chemcloud-server
Quantum Chemistry in the Cloud
mtzgroup/MPI_TCFMS_minimal
Extracted out the mpi communication logic between Terachem (server.cpp) and FMS (client.cpp) for debugging
mtzgroup/tcpb-client
Python client for TeraChem's protobuf server mode
mtzgroup/terachem-manual
TeraChem User Manual
mtzgroup/eri-regent
mtzgroup/geodesic-interpolate
Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations
mtzgroup/neb-dynamics
mtzgroup/networkx
Network Analysis in Python
mtzgroup/PBCNonOrbital
Energies and derivatives for nuclear repulsion and Becke weight with PBCs
mtzgroup/PYSEQM
an interface to semi-empirical quantum chemistry methods implemented with pytorch
mtzgroup/QCEngine
Quantum chemistry program executor and IO standardizer (QCSchema).
mtzgroup/qchem_to_terachem_helper
mtzgroup/retropath-web
mtzgroup/tinker8_tinkerbox
Tinker: Software Tools for Molecular Design
mtzgroup/tinker9_tinkerbox
Tinker9: Next Generation of Tinker with GPU Support
mtzgroup/traefik-reverse-proxy
Traefik router for swarm