2 papers
physics.chem-ph2026
Better without U: Impact of Selective Hubbard U Correction on Foundational MLIPs
Thomas Warford, Fabian L. Thiemann, Gábor Csányi
The training of foundational machine learning interatomic potentials (fMLIPs) relies on diverse databases with energies and forces calculated using ab initio methods. We show that…
cond-mat.mes-hall2024
Elf autoencoder: unsupervised exploration of flat-band materials using electronic band structure fingerprints
Henry Kelbrick Pentz, Thomas Warford, Ivan Timokhin +3
Two-dimensional materials with flat electronic bands are promising for realizing exotic quantum phenomena such as unconventional superconductivity and nontrivial topology, but expl…