Maximilian Bechtel

Vibrational power spectra as a tool to benchmark universal machine-learning interatomic potentials for molecular systems: the OMOL-1k-MD data set

Abstract We present OMOL-1k-MD, a new dataset for the benchmark and training of universal machine-learning interatomic potentials (uMLIPs). It contains three independent ab initio molecular dynamics (AIMD) trajectories of 10 ps each for 1000 arbitrarily chosen neutral closed shel...