GitHub topics: atomistic-machine-learning
JuDFTteam/best-of-atomistic-machine-learning
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
Size: 6.35 MB - Last synced at: 40 minutes ago - Pushed at: about 2 hours ago - Stars: 515 - Forks: 43

autoatml/autoplex
Code for automated fitting of machine learned interatomic potentials.
Language: Python - Size: 107 MB - Last synced at: 5 days ago - Pushed at: 9 days ago - Stars: 82 - Forks: 14

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: 13 days ago - Pushed at: 13 days ago - Stars: 30 - Forks: 8

lanl/hippynn
python library for atomistic machine learning
Language: Python - Size: 13.2 MB - Last synced at: 20 days ago - Pushed at: 20 days ago - Stars: 80 - Forks: 25

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: 22 days ago - Pushed at: about 1 year ago - Stars: 112 - Forks: 66

grimme-lab/confrankplus
ConfRank+: Extending Conformer Ranking to Charged Molecules
Language: Python - Size: 2.46 MB - Last synced at: 28 days ago - Pushed at: 28 days ago - Stars: 1 - Forks: 0

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: 2.26 MB - Last synced at: 10 days ago - Pushed at: 10 days ago - Stars: 6 - Forks: 0
