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fonsecag edited this page Sep 30, 2020
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This repository consists of a collection of tools combining unsupervised with supervised learning aimed at analysis, improving and generating molecular Machine Learning Force Fields (MMFF) or Potential Energy Surfaces (PES). By default, sGDML is the go-to model but this is adjustable by adding custom functions to work with other models.
In order to run many of the scripts here, the following python packages are needed (all available using pip):
numpy, joblib, sklearn, sgdml, matplotlib and scipy