المؤلفون: Kasper Tolborg, Aron Walsh

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Biotechnology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, studying disordered crystals, significantly better agreement, relaxation trajectories available, commonly neglected due, cluster expansion construction, accurate phonon dispersions, vibrational free energy, vibrational free energies, experimental phase diagrams, calculated phase diagrams, solid solutions relies, allow routine inclusion, accurate computational predictions, cluster expansion method, vibrational effects results, >, low computational cost, phase diagrams, computational cost, accurate predictions, solid solutions, cluster expansions, vibrational entropy

Relation: https://figshare.com/articles/journal_contribution/Low-Cost_Vibrational_Free_Energies_in_Solid_Solutions_with_Machine_Learning_Force_Fields/24840539

الاتاحة: https://doi.org/10.1021/acs.jpclett.3c03083.s001
https://figshare.com/articles/journal_contribution/Low-Cost_Vibrational_Free_Energies_in_Solid_Solutions_with_Machine_Learning_Force_Fields/24840539

المؤلفون: Kasper Tolborg, Aron Walsh

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Biotechnology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, studying disordered crystals, significantly better agreement, relaxation trajectories available, commonly neglected due, cluster expansion construction, accurate phonon dispersions, vibrational free energy, vibrational free energies, experimental phase diagrams, calculated phase diagrams, solid solutions relies, allow routine inclusion, accurate computational predictions, cluster expansion method, vibrational effects results, >, low computational cost, phase diagrams, computational cost, accurate predictions, solid solutions, cluster expansions, vibrational entropy

Relation: https://figshare.com/articles/journal_contribution/Low-Cost_Vibrational_Free_Energies_in_Solid_Solutions_with_Machine_Learning_Force_Fields/24840542

الاتاحة: https://doi.org/10.1021/acs.jpclett.3c03083.s002
https://figshare.com/articles/journal_contribution/Low-Cost_Vibrational_Free_Energies_in_Solid_Solutions_with_Machine_Learning_Force_Fields/24840542