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GitHub topics: atomistic-machine-learning

lanl/hippynn

python library for atomistic machine learning

Language: Python - Size: 13.2 MB - Last synced at: about 23 hours ago - Pushed at: 1 day ago - Stars: 76 - Forks: 25

autoatml/autoplex

Code for automated fitting of machine learned interatomic potentials.

Language: Python - Size: 107 MB - Last synced at: 5 days ago - Pushed at: 8 days ago - Stars: 76 - Forks: 12

JuDFTteam/best-of-atomistic-machine-learning

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

Size: 5.08 MB - Last synced at: 8 days ago - Pushed at: 14 days ago - Stars: 477 - Forks: 42

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: 14 days ago - Pushed at: 14 days ago - Stars: 27 - Forks: 8

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: 23 days ago - Pushed at: 10 months ago - Stars: 109 - Forks: 65

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: 1.71 MB - Last synced at: 10 days ago - Pushed at: 10 days ago - Stars: 5 - Forks: 0

Related Keywords
atomistic-machine-learning 6 machine-learning 3 computational-chemistry 2 materials-science 2 materials-informatics 2 atomistic-simulations 2 interatomic-potentials 2 graph-neural-networks 2 atomistic-models 2 scientific-machine-learning 1 scientific-computing 1 surrogate-models 1 chemical-reaction-networks 1 dft 1 heterogeneous-catalysis 1 catalysis 1 catalyst 1 nanotechnology 1 python 1 ai-for-science 1 fine-tuning 1 huggingface 1 pretrained-models 1 pytorch 1 transformers 1 library 1 atomistic-modelling 1 high-throughput-computing 1 machine-learned-interatomic-potentials 1 ml-potentials 1 mlips 1 ai4science 1 awesome-list 1 best-of-list 1 computational-materials-science 1 condensed-matter 1 density-functional-theory 1 drug-discovery 1 electronic-structure 1 materials-discovery 1 molecular-dynamics 1 quantum-chemistry 1