Benchmark of machine learning potentials

Data, code, input files, and tutorial

Please refer to our tutorial page on how to perform benchmark of machine learning potentials and also reproduce the results published in DOI: 10.1039/D1SC03564A. This tutorial page also contains links to the required data, input files, and code. See also the repository of the data used in above publication on Figshare (DOI: 10.6084/m9.figshare.c.2878631).

Learning curves

Learning curves for energies-only training

Learning curves for energies+forces training

Database with results of evaluating machine learning potentials

Click here for expanded view.