CompRhys

roost

Representation Learning from Stoichiometry

aviary

The Wren sits on its Roost in the Aviary.

EleMD

A minimal implementation of the Element-Movers-Distance using modular libraries.

go-md

Simple Molecular Dynamics in Go

ornstein-zernike

Machine Learning to infer improved closure relationships for the Ornstein-Zernike equation

apical

Investigation of structural dependencies of cuprates on the apical and in-plane distances

CompRhys

espresso

The ESPResSo package

annotated-mamba

Annotated version of the Mamba paper

atomate2

atomate2 is a library of computational materials science workflows

pymatgen

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.

BatteryML

botorch

Bayesian optimization in PyTorch

comprhys.github.io

[WIP] Personal-Portfolio-Page

DCSurvival

matcalc

A python library for calculating materials properties

plotly.py

The interactive graphing library for Python (includes Plotly Express) :sparkles:

pymoo

NSGA2, NSGA3, R-NSGA3, MOEAD, Genetic Algorithms (GA), Differential Evolution (DE), CMAES, PSO

SMACT

Python package to aid materials design and informatics

universal_pathlib

pathlib api extended to use fsspec backends