Surfaces and Interfaces at the Nanoscale

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

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Python Cp2k interface

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MatID is a python package for identifying and analyzing atomistic systems based on their structure. MatID is designed to help researchers in the automated analysis and labeling of atomistic datasets.

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Mutual Information codes

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Fast lightweight SOAP implementation for machine learning in quantum chemistry and materials physics.

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