2 papers
cond-mat.mtrl-sci2024
Force-Matching Based Polarizable and Non-Polarizable Force Fields for Perovskite and Non-Perovskite Phases of CsPbI
C. Vona, M. Dankl, A. Boziki +2
Lead halide perovskites have emerged as highly efficient solar cell materials. However, to date, the most promising members of this class are polymorphs, in which a wide-band gap $…
physics.chem-ph2020
Improved Description of Atomic Environments using Low-cost Polynomial Functions with Compact Support
Martin P. Bircher, Andreas Singraber, Christoph Dellago
The prediction of chemical properties using Machine Learning (ML) techniques calls for a set of appropriate descriptors that accurately describe atomic and, on a larger scale, mole…