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biklooost / PROPhet

PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches
GNU General Public License v3.0
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Testing #6

Closed levilentz closed 6 years ago

levilentz commented 6 years ago

This is a major update to PROPhet. It includes the following functionality:

  1. Custom PROPhet.xml File. Post process any data into PROPhet.xml for training to a BP potential. See the doc folder for more information as well as the new input_file

  2. Specification of train, val, and test data in the input data. If val data specified, PROPhet will print the error of the validation data.

  3. Nsave functionality to save the functional/potential every Nsave steps (useful for early stopping)

  4. Other changes indicated in doc/input_file