Rhys Goodall's Projects
Investigation of structural dependencies of cuprates on the apical and in-plane distances
atomate2 is a library of computational materials science workflows
The Wren sits on its Roost in the Aviary.
[WIP] Personal-Portfolio-Page
A minimal implementation of the Element-Movers-Distance using modular libraries.
The ESPResSo package
Simple Molecular Dynamics in Go
MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
Graph deep learning library for materials
Machine Learning to infer improved closure relationships for the Ornstein-Zernike equation
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 Project.
NSGA2, NSGA3, R-NSGA3, MOEAD, Genetic Algorithms (GA), Differential Evolution (DE), CMAES, PSO
A code to generate atomic structure with symmetry
Representation Learning from Stoichiometry
pathlib api extended to use fsspec backends