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Maximilian Bechtel

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Open access Aug 2026

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

The GFN2-xTB semiempirical method performed better than all tested uMLIPs, proving the need for more off-equilibrium data in the parametrization of uMLIPs, where OMOL-1k-MD can be of high use.

Maximilian Bechtel, J. Steffen · npj Computational Materials · 0 citations