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 fixed value for dihedral beta in alpha-gamma plane of 150 degreesfrom 3BPA dataset. 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.