Parametric constraints on atomic and lattice degrees of freedom, generated from crystal prototypes, preserve or selectively break symmetry during DFT relaxations, reducing average relaxation steps by 33 to 54 percent on a 359-material benchmark.
Toward the Rational Design of Novel Noncentrosymmetric Materials: Factors Influencing the Framework Structures
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Parametrically Constrained Geometry Relaxations for High-Throughput Materials Science
Parametric constraints on atomic and lattice degrees of freedom, generated from crystal prototypes, preserve or selectively break symmetry during DFT relaxations, reducing average relaxation steps by 33 to 54 percent on a 359-material benchmark.