Topic: "atomistic-machine-learning"
JuDFTteam/best-of-atomistic-machine-learning
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
Size: 5.63 MB - Last synced at: 9 days ago - Pushed at: 9 days ago - Stars: 490 - Forks: 44
SUNCAT-Center/CatLearn
A machine learning environment for atomic-scale modeling in surface science and catalysis.
Language: Python - Size: 89.9 MB - Last synced at: 6 days ago - Pushed at: 11 months ago - Stars: 110 - Forks: 66
lanl/hippynn
python library for atomistic machine learning
Language: Python - Size: 12.9 MB - Last synced at: about 7 hours ago - Pushed at: 5 days ago - Stars: 77 - Forks: 25
autoatml/autoplex
Code for automated fitting of machine learned interatomic potentials.
Language: Python - Size: 107 MB - Last synced at: 4 days ago - Pushed at: 4 days ago - Stars: 76 - Forks: 13
LopezGroup-ICIQ/care
Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species and reaction properties with data-driven ML models and the network simulation with microkinetic modelling.
Language: Python - Size: 104 MB - Last synced at: 30 days ago - Pushed at: about 1 month ago - Stars: 27 - Forks: 8
VectorInstitute/AtomGen
Library for handling atomistic graph datasets focusing on transformer-based implementations, with utilities for training various models, experimenting with different pre-training tasks, and a suite of pre-trained models with huggingface integrations
Language: Python - Size: 1.33 MB - Last synced at: 12 days ago - Pushed at: 12 days ago - Stars: 5 - Forks: 0
