31 citations · 81 across the 11 of their papers we have counts for
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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…
physics.comp-ph2022★ 5 cited
Efficient variable cell shape geometry optimization
Moritz Gubler, Marco Krummenacher, Hannes Huber +1
A fast and reliable geometry optimization algorithm is presented that optimizes atomic positions and lattice vectors simultaneously. Using a series of benchmarks, it is shown that…