ML Performance and Extrapolation Guide (reference deployment https://ml-peg.stfc.ac.uk)

New API client for the Materials Project

Pymatgen Core Modules

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 …

Be a master builder of databases of material properties. Avoid the Kragle.

Defect analysis modules for pymatgen

NequIP is a code for building E(3)-equivariant interatomic potentials

Python implementation of SC-Fermi

A conda-smithy repository for doped.

Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.

VASP Integrated Supporting Environment

Pytest plugin which splits the test suite to equally sized "sub suites" based on test execution time.

A conda-smithy repository for shakenbreak.

LES extension package for NequIP

Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes

An evaluation framework for machine learning models simulating high-throughput materials discovery.

Integrate the Time-Dependent Self-Consistent Harmonic Approximation equation of motion.

Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials

Computing solar energy conversion limits using the Trap Limited Conversion (TLC) metric

Heavyweight plotting tools for ab initio calculations

Implementation for computing nonradiative recombination rates in semiconductors

Automatic generation of crystal structure descriptions.

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

Graph deep learning library for materials

A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.