10 open source projects by materialsvirtuallab

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

Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.

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

Repository for UCSD NANO 266 Quantum Mechanical Modelling of Materials

Data Science for Materials Science

This repo implements a web application utilizing a deep neural network to predict the formation energies and stability of garnet crystals.

Repository for spectral neighbor analysis potential (SNAP) model development.

This repository implements supplementary useful functions for Python that are not part of the standard library. Examples include useful utilities like transparent support for zipped files etc.

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

Benchmark Suite for Machine Learning Interatomic Potentials for Materials