Ecosyste.ms: Repos

An open API service providing repository metadata for many open source software ecosystems.

GitHub topics: atomistic-machine-learning

JuDFTteam/best-of-atomistic-machine-learning

🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.

Size: 4.59 MB - Last synced: about 16 hours ago - Pushed: 7 days ago - Stars: 252 - Forks: 19

VectorInstitute/AtomGen

Library for handling atomistic graph datasets focusing on transformer-based implementations. It provide utilities for training various models, experimenting with different pre-training tasks, and a suite of pre-trained models with huggingface integrations.

Language: Python - Size: 1.06 MB - Last synced: 2 days ago - Pushed: 2 days ago - Stars: 1 - Forks: 0

SUNCAT-Center/CatLearn

A machine learning environment for atomic-scale modeling in surface science and catalysis.

Language: Python - Size: 89.9 MB - Last synced: 9 days ago - Pushed: 10 months ago - Stars: 96 - Forks: 61

lanl/hippynn

python library for atomistic machine learning

Language: Python - Size: 6.07 MB - Last synced: 23 days ago - Pushed: 23 days ago - Stars: 53 - Forks: 21

Related Keywords
atomistic-machine-learning 4 machine-learning 3 atomistic-models 2 materials-science 2 materials-informatics 2 interatomic-potentials 2 computational-chemistry 2 nanotechnology 1 catalyst 1 catalysis 1 transformers 1 python 1 pytorch 1 pretrained-models 1 graph-neural-networks 1 library 1 huggingface 1 fine-tuning 1 atomistic-simulations 1 physics-informed-neural-networks 1 ai-for-science 1 surrogate-models 1 scientific-machine-learning 1 scientific-computing 1 quantum-chemistry 1 molecular-dynamics 1 materials-discovery 1 electronic-structure 1 drug-discovery 1 density-functional-theory 1 condensed-matter 1 computational-materials-science 1 best-of-list 1 awesome-list 1 ai4science 1