Atomistic-machine-learning Libraries

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Atomistic-machine-learning Libraries

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

An environment for atomistic machine learning in Python for applications in catalysis. Utilities for building and testing atomic machine learning models. Gaussian Processes (GP) regression machine le…

python library for atomistic machine learning

We aim to provide a powerful library for the training of atomistic (or physical point-cloud) machine learning. We want entry-level users to be able to efficiently train models to millions of datapoin…