A deep free energy model learns the SCHA free energy surface to enable high-throughput crystal structure prediction with finite-temperature and nuclear quantum effects, reproducing known La-Sc-H phases and discovering a new stable LaScH8 structure.
Journal of Physics: Condensed Matter , volume=
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HRETIS extends RETIS with a Hamiltonian replica exchange (engine-swap) move that accelerates path decorrelation and convergence in rare-event simulations of multi-channel and membrane permeation systems.
Site-specific adsorption of HCSCN and HCSCCH on amorphous solid water clusters yields desorption energies of 1500-4900 K, negligible UV wavelength shifts but hyperchromic oscillator strength enhancements in deep sites, leading to gradual thermal desorption and a photochemical survival paradox in gas
A hierarchical screening protocol using PBE phase diagrams, ML interatomic potentials, and SCAN refinement reduces 894 computationally stable materials to 25 high-confidence experimental synthesis targets.
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Crystal structure prediction with nuclear quantum and finite-temperature effects via deep free energy learning
A deep free energy model learns the SCHA free energy surface to enable high-throughput crystal structure prediction with finite-temperature and nuclear quantum effects, reproducing known La-Sc-H phases and discovering a new stable LaScH8 structure.
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Collaborate to decorrelate in path space: Hamiltonian replica exchange transition interface sampling (HRETIS)
HRETIS extends RETIS with a Hamiltonian replica exchange (engine-swap) move that accelerates path decorrelation and convergence in rare-event simulations of multi-channel and membrane permeation systems.
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Ice as a Photochemical Shield: Adsorption Energetics and Spectroscopic Modulation of Interstellar Thiocyanates HCSCN and HCSCCH in TMC-1
Site-specific adsorption of HCSCN and HCSCCH on amorphous solid water clusters yields desorption energies of 1500-4900 K, negligible UV wavelength shifts but hyperchromic oscillator strength enhancements in deep sites, leading to gradual thermal desorption and a photochemical survival paradox in gas
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Predicting Novel Stable Materials for Experimental Synthesis
A hierarchical screening protocol using PBE phase diagrams, ML interatomic potentials, and SCAN refinement reduces 894 computationally stable materials to 25 high-confidence experimental synthesis targets.