This file is automatically generated. It contains the descriptions of each uploaded file as provided by the user.

• README.txt: README file detailing the contents of this record.
• dftb_in.hsd: Input to be used with the DFTB+ software to obtain similar DFTB3/3ob energies
• input_for_terachem.inp: Input to be used with the Terachem software to obtain similar PBE0-D3/def2-svp energies
• database_PSC_eqm.xyz.zip: Compressed zip file with all the XYZ structures at the equilibrium (7 869)
• database_PSC_out_of_eqm.xyz.zip: Compressed zip file with all the XYZ structures out of the equilibrium (67 457)
• Chemical_diversity_Chemiscope.json.gz: Chemiscope file containing the DFT/DFTB energies and structures of the database_PSC_eqm.xyz file.
• Conformational_sampling_Chemiscope.json.gz: Chemiscope file containing the DFT/DFTB energies and structures of the database_PSC_out_of_eqm.xyz file.
• Normalization_for_LKR.py: Python script to normalize DFT and DFTB energies and then to obtain delta energies to be trained with LKR-OMP