Advancing dynamic quantum crystallography: enhanced models for accurate structures and thermodynamic properties - cif files

CIF files for 5 molecules: alanine, xylitol, naphthalene and glycine polymorphs are stored here. In which file different models can be found. All of them were used to present the effectiveness of AAM_NoMoRe model and highlighting its the influence on the H-atom positions and shape of their ADPs, which are com­parable with neutron data and described in manuscript Advancing dynamic quantum crystallography: enhanced models for accurate structures and thermodynamic properties. IUCrJ. 2025, 12, 123-136.Cif files can be opened by any text editor and/or by any version of crystallographic software, e.g. Mercury, Vesta.