Matminer
github.com/hackingmaterials/matminerLibrary of descriptors to aid in the data-mining of materials properties, created by the Lawrence Berkeley National Laboratory.
Sourced from
- GitHub — github.com/hackingmaterials/matminer
- Awesome Python Chemistry — github.com/hackingmaterials/matminer
Related resources
Deep learning library for Chemistry based on Tensorflow
E(3)-equivariant neural network interatomic potentials achieving DFT accuracy with up to 1000× less training data than invariant models, foundational architecture behind MACE and Allegro (Harvard, MIT, Nature Communications 2022)
PyTorch toolkit for deep neural networks in atomistic simulations, implementing SchNet, DimeNet++, PaiNN, and GemNet for molecular dynamics and quantum chemistry (900+ stars)
Deep learning atomistic model across elements, temperatures, and pressures
Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals.