CompRhys/aviary
The Wren sits on its Roost in the Aviary.
Working on the application of Machine Learning to Materials Discovery
Repositories
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/fairchem
FAIR Chemistry's library of machine learning methods for chemistry
CompRhys/botorch
Bayesian optimization in PyTorch
CompRhys/Ax
Adaptive Experimentation Platform
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/pymatgen-core
Pymatgen Core Modules
CompRhys/roost
Representation Learning from Stoichiometry
CompRhys/orb-models
ORB forcefield models from Orbital Materials
CompRhys/ornstein-zernike
Machine Learning to infer improved closure relationships for the Ornstein-Zernike equation
CompRhys/dara
DARA: Data-driven automated Rietveld analysis for powder XRD phase search and refinement
CompRhys/torch-sim
Torch-native, batchable, atomistic simulations.
CompRhys/go-md
Simple Molecular Dynamics in Go
CompRhys/EleMD
A minimal implementation of the Element-Movers-Distance using modular libraries.
CompRhys/morbo
Multi-Objective Bayesian Optimization over High-Dimensional Search Spaces
CompRhys/CompRhys
CompRhys/apical
Investigation of structural dependencies of cuprates on the apical and in-plane distances
CompRhys/espresso
The ESPResSo package