Dávid Péter Kovács,
Cas Van Der Oord,
Jiri Kucera,
Alice E. A. Allen,
Daniel J. Cole,
Christoph Ortner,
Gábor Csányi,
Version 0 of Colab Fit Dataset published 2023 via ColabFit
Reference C, H, O, and N atoms from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.