A new parallel-bias metadynamics variant with partitioned families and crystallographic symmetry exploitation constructs vacancy free energy surfaces without explicit vacancy coordinates or topology-governing parameters.
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Molecular dynamics with ML force fields shows inorganic layers in MBA2PbI4 lose chirality faster than organic cations with rising temperature due to hydrogen bond breaking.
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Metadynamics for Vacancy Dynamics in Crystals
A new parallel-bias metadynamics variant with partitioned families and crystallographic symmetry exploitation constructs vacancy free energy surfaces without explicit vacancy coordinates or topology-governing parameters.
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Temperature-Dependent Chirality in Halide Perovskites
Molecular dynamics with ML force fields shows inorganic layers in MBA2PbI4 lose chirality faster than organic cations with rising temperature due to hydrogen bond breaking.