Pinned Repositories
apical
Investigation of structural dependencies of cuprates on the apical and in-plane distances
aviary
The Wren sits on its Roost in the Aviary.
CompRhys
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
roost
Representation Learning from Stoichiometry
matbench-discovery
An evaluation framework for machine learning models simulating high-throughput materials discovery.
pymatviz
A toolkit for visualizations in materials informatics.
torch-sim
Torch-native, batchable, atomistic simulations.
CompRhys's Repositories
CompRhys/aviary
The Wren sits on its Roost in the Aviary.
CompRhys/roost
Representation Learning from Stoichiometry
CompRhys/EleMD
A minimal implementation of the Element-Movers-Distance using modular libraries.
CompRhys/ornstein-zernike
Machine Learning to infer improved closure relationships for the Ornstein-Zernike equation
CompRhys/go-md
Simple Molecular Dynamics in Go
CompRhys/apical
Investigation of structural dependencies of cuprates on the apical and in-plane distances
CompRhys/CompRhys
CompRhys/espresso
The ESPResSo package
CompRhys/atomate2
atomate2 is a library of computational materials science workflows
CompRhys/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.
CompRhys/Ax
Adaptive Experimentation Platform
CompRhys/bofire
Experimental design and (multi-objective) bayesian optimization.
CompRhys/botorch
Bayesian optimization in PyTorch
CompRhys/comprhys.github.io
[WIP] Personal-Portfolio-Page
CompRhys/mace
MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
CompRhys/morbo
Multi-Objective Bayesian Optimization over High-Dimensional Search Spaces
CompRhys/pymoo
NSGA2, NSGA3, R-NSGA3, MOEAD, Genetic Algorithms (GA), Differential Evolution (DE), CMAES, PSO
CompRhys/universal_pathlib
pathlib api extended to use fsspec backends