Input files used for the tutorials of the calorine package

This record contains input files that are used in the notebooks and examples included in the documentation of the calorine package. These files have been compiled from several different sources as referenced in the tables below. NEP models File Source nep-PbTe.txt https://zenodo.org/records/10108287 nep-CsPbI3-SCAN.txt https://zenodo.org/records/8014365/files/nep-CsPbCl3-SCAN.txt nep-graphite-CX.txt https://zenodo.org/records/7811021/files/nep-C-CX.txt nep-dipole-PTAF.txt https://zenodo.org/records/10255268 Structures File Source CsPbI3-cubic-Pm-3m.xyz https://zenodo.org/records/8014365/files/CsPbBr3-SCAN-cubic-Pm-3m.xyz CsPbI3-delta-Pnma.xyz https://zenodo.org/records/8014365/files/CsPbCl3-SCAN-delta-Pnma.xyz CsPbI3-orthorhombic-Pnma.xyz https://zenodo.org/records/8014365/files/CsPbBr3-SCAN-orthorhombic-Pnma.xyz CsPbI3-tetragonal-I4mcm.xyz https://zenodo.org/records/8014365/files/CsPbCl3-SCAN-tetragonal-I4mcm.xyz CsPbI3-tetragonal-P4mbm.xyz https://zenodo.org/records/8014365/files/CsPbBr3-SCAN-tetragonal-P4mbm.xyz graphite-prim.xyz n/a PTAF-monomer.xyz n/a Run data water-ir.zip – MD runs for IR specturm of water barium-zirconate-susceptibility.zip – Training of TNEP models for susceptibility of BaZrO3 barium-zirconate-raman.zip –MD runs for Ramans spectra of BaZrO3 dpdt-BaTiO3-*.txt – Output files of `dump_dpdt` command from MD runs for BaTiO3 based on qNEP models