Dataset backup for computational experiments in the paper: "Ranking Molecules with Vanishing Kernels and a Single Parameter: Applicability Domain Included" Berenger, F. and Yamanishi, Y. Data sour
There are two tarballs in this dataset. The dev_deps is the development package dependencies for Colmena-XTB, and the xtb-atomization-v1 is the dataset of molecules on which the experiment operates. T
This dataset contains the molecular DFT calculations used in calculation of raman spectra, HOMO/LUMO energies, and salt pair association constants. All calculations were run with AiiDA version 2.5.1 a
