ftrybel
Computational Materials Science at LiU. High-Pressure Hydrides and Nitrides.
Linköping UniversityLinköping, Sweden
ftrybel's Stars
killiansheriff/LovelyPlots
Matplotlib style sheets to nicely format figures for scientific papers, thesis and presentations while keeping them fully editable in Adobe Illustrator.
wengroup/matten
MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials
IntelLabs/matsciml
Open MatSci ML Toolkit is a framework for prototyping and scaling out deep learning models for materials discovery supporting widely used materials science datasets, and built on top of PyTorch Lightning, the Deep Graph Library, and PyTorch Geometric.
JaGeo/LobsterPy
Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry
google-research/e3x
E3x is a JAX library for constructing efficient E(3)-equivariant deep learning architectures built on top of Flax.
hasnainroopawalla/ant-colony-optimization
A Python package to find the shortest path in a graph using Ant Colony Optimization
lantunes/CrystaLLM
A Large Language Model of the CIF format for Crystal Structure Generation
ml-explore/mlx
MLX: An array framework for Apple silicon
williamleif/GraphSAGE
Representation learning on large graphs using stochastic graph convolutions.
hoon-ock/CatBERTa
Large Language Model for Catalyst Property Prediction
skelton-group/Phonopy-Spectroscopy
A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.
dojeda/poetry2conda
Convert pyproject.toml to environment.yaml
flokno/tools.tdep
Future-House/paper-qa
High accuracy RAG for answering questions from scientific documents with citations
facebookresearch/nevergrad
A Python toolbox for performing gradient-free optimization
wangronin/Bayesian-Optimization
Bayesian Optimization algorithms with various recent improvements