Content of Curvature.tar.gz

Folders: Curvature  Geometries  Geometries_extrapolation  IP-EOM-CCSD  OptimalGamma  tSNE

1) "Curvature" content: Curvature_HF.dat  Curvature_LC_wPBE.dat  Curvature_PBE0.dat  Curvature_PBE.dat

Each file contains the computed average energy curvatures for all the QM7 compounds. File Structure: Two columns 1) Mol Name 2) Curvature [eV]

2) "Geometries" content: 7165 .xyz files containing the geometries of the QM7 database. Molecule names in all other files refer to the naming in this folder.

3) "Geometries_extrapolation" content: 2 .xyz files of the TPD and m-MTDATA molecules used in the extrapolation.

4) "IP-EOM-CCSD" content: Reference_IP.dat

The file contains the computed bt-PNO-IP-EOM-CCSD energies for the test set. File Structure: Two columns 1) Mol Name 2) IP [eV]

5) "OptimalGamma" content: GAMMA_ML.dat

The file contains the ML Predicted optimal range-separation paramter for LC-wPBE [Bohr-1] for the test set. File Structure: Two columns 1) Mol Name 2) Gamma [Bohr-1]

6) "tSNE" content: dim1.npy  dim2.npy

Two .npy files containing the X and Y coordinates for each compound of the QM7 database after dimensionality reduction with t-SNE.