Alvaro Vazquez-Mayagoitia's repositories
aqme
Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and command lines, including: 1) RDKit- and CREST-based conformer generation, 2) QM input file creation, 3) post-processing of QM output files, 4) generation of xTB, DFT and RDKit descriptors. https://aqme.readthedocs.io
cclib
Parsers and algorithms for computational chemistry logfiles
dscribe
DScribe is a python package for creating machine learning descriptors for atomistic systems.
fireworks
The Fireworks Workflow Management Repo.
mace
MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
maggma
MongoDB aggregation machine
pinetradio
RaspberryPi Internetradio
quacc
A platform to enable high-throughput, database-driven quantum chemistry and computational materials science
QUICK
QUICK: A GPU-enabled ab intio quantum chemistry software package
QUIP
libAtoms/QUIP molecular dynamics framework: http://www.libatoms.org
refdata
Benchmark data for density-functional theory method development.
sdl_ai_workshop
The ALCF hosts a regular simulation, data, and learning workshop to help users scale their data science workflows. This workshop agenda repo focuses on AI capabilities at scale.
tiledarray
A massively-parallel, block-sparse tensor library written in C++
torchani
Accurate Neural Network Potential on PyTorch
user-guides
ALCF Systems User Documentation