Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.

A python library for calculating materials properties from the PES

Graph deep learning library for materials

Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.

Repository for UCSD NANO 266 Quantum Mechanical Modelling of Materials

Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals

atomate is a powerful software for computational materials science and contains pre-built workflows.

Mac Native Mongodb Client

Pyhull is a Python wrapper to Qhull (http://www.qhull.org/) for the computation of the convex hull, Delaunay triangulation and Voronoi diagram.

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials …

smurf molecular universal reader and fiddler