catlearn (conda): Utilities for building and testing atomic machine learning models. Gaussian Processes (GP) regression machine learning routines are implemented. These will take any numpy array of training and test feature matrices along with a vector of target values. In general, any data prepared in this fashion can be fed to the GP routines, a number of additional functions have been added that interface with ASE. This integration allows for the manipulation of atoms objects through GP predictions, as well as dynamic generation of descriptors through use of the many ASE functions.
Keywords: atomistic-machine-learning|catalysis|catalyst|computational-chemistry|machine-learning|materials-informatics|materials-science|nanotechnology|python