m-stack-org Goto Github PK

cell2mol

chemiscope

An interactive structure/property explorer for materials and molecules

i-pi

i-PI: a universal force engine

metatensor

Storage format for equivariant atomistic machine learning

mops

Mathematical operations with GPU acceleration

q-stack

Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)

rascaline

Computing representations for atomistic machine learning

rho-predictor

A tool to predict the electronic density of molecules using a SA-GPR model

rho_learn

A proof-of-concept workflow for torch-based electron density learning

scikit-matter

A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities

sphericart

Multi-language library for the calculation of spherical harmonics in Cartesian coordinates

tools-cell2mol

A tools-barebone setting of cell2mol fro the materialscoud.