M-Stack

A tools-barebone setting of cell2mol fro the materialscoud.

A python package for the prediction of chemical shieldings of organic solids and beyond.

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

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

i-PI: a universal force engine

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

Learning and predicting electronic densities decomposed on a basis and global electronic densities of states at DFT accuracy

An interactive structure/property explorer for materials and molecules

Computing representations for atomistic machine learning

Storage format for equivariant atomistic machine learning