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popelier-group / ichor

Computational Chemistry Data Management Library for Machine Learning Force Field Development
https://ichor.readthedocs.io/
MIT License
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Add Other Expected Improvement Metrics #13

Closed MattBurn closed 4 years ago

MattBurn commented 4 years ago

Abstract EPE function call to a variable function which can be selected based on a Global variable

Could add random point selection for comparison to EPE