2 papers
cond-mat.mtrl-sci2025
Implications of the multi-minima character of molecular crystal phases onto the free energy
Marco Krummenacher, Martin Sommer-Jörgensen, Moritz Gubler +4
In recent years, significant advancements in computational methods have dramatically enhanced the precision in determining the energetic ranking of different phases of molecular cr…
physics.comp-ph2022
Targeting high symmetry in structure predictions by biasing the potential energy surface
Hannes Huber, Martin Sommer, Moritz Gubler +1
Ground state structures found in nature are in many cases of high symmetry. But structure prediction methods typically render only a small fraction of high symmetry structures. Esp…