Kavli Affiliate: Kristin A. Persson
| First 5 Authors: Matthew C. Kuner, Matthew C. Kuner, , ,
| Summary:
We present MP-ALOE, a dataset of nearly 1 million DFT calculations using the
accurate r2SCAN meta-generalized gradient approximation. Covering 89 elements,
MP-ALOE was created using active learning and primarily consists of
off-equilibrium structures. We benchmark a machine learning interatomic
potential trained on MP-ALOE, and evaluate its performance on a series of
benchmarks, including predicting the thermochemical properties of equilibrium
structures; predicting forces of far-from-equilibrium structures; maintaining
physical soundness under static extreme deformations; and molecular dynamic
stability under extreme temperatures and pressures. MP-ALOE shows strong
performance on all of these benchmarks, and is made public for the broader
community to utilize.
| Search Query: ArXiv Query: search_query=au:”Kristin A. Persson”&id_list=&start=0&max_results=3