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
Test configurations with MD simulations performed at 1200K 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.