Materials-science Libraries

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Materials-science Libraries

DScribe is a python package for creating machine learning descriptors for atomistic systems.

DScribe is a Python package for transforming atomic structures into fixed-size numerical fingerprints. These fingerprints are often called "descriptors" and they can be used in various tasks, includi…

Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.

maml (MAterials Machine Learning) is a Python package that aims to provide useful high-level interfaces that make ML for materials science as easy as possible. a) Bispectrum coefficients b) Behler Pa…

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…

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