Input files used for the tutorials of the calorine package
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 and nep-PbTe.restart not versioned 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 nep-C.txt https://github.com/brucefan1983/GPUMD/blob/master/potentials/nep/C_2024_NEP4.txt nep-benzene.txt https://zenodo.org/records/15809229 nep-unep-v1.txt https://github.com/brucefan1983/GPUMD/blob/master/potentials/nep/Song-2024-UNEP-v1-AgAlAuCrCuMgMoNiPbPdPtTaTiVWZr.txt 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 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
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