The following .xyz files contain the atomic coordinates (in angstrom) and associated properties, saved as ASE-info dictionaries.
h2o-co2_interaction.xyz
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Atomic coordinates of the unrelaxed binding trajectories between rigid water and carbon dioxide molecules. To generate this dataset, we first considered 33 non-degenerate reciprocal orientations between the two molecules. Then 14 intermolecular displacements are considered, of which the first 11 linearly span a distance that goes from 6.5Å to 9Å between the molecular centers of mass, while the last 3 are used to span the asymptotic interaction regime up to 70Å.
"energy": Interaction energy (in eV) of the H2O-CO2 molecular dimers computed at the DFT/B3LYP level using FHI-aims with light basis set setting.
bio-fragment_dimers_energies.xyz
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Atomic coordinates of the binding trajectories associated with 2291 pairs of organic molecules belonging to the BioFragment Database (BFDb). For each dimer configuration, binding curves are generated by considering 12 rigid displacements in steps of 0.25Å along the direction that joins the geometric centres of the two molecules. The dataset also includes the dissociated limit where the two monomers are infinitely far apart.
"energy" and "binding_energy": Energies and binding energies (in eV) computed at the DFT/PBE0 level using the Tkatchenko–Scheffler self-consistent van der Waals method as implemented in FHI-aims. The dissociated limit is included by setting the interaction energy to 0.
lithium-water_interaction.xyz
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Atomic coordinates corresponding to 81 lithium slab - water molecule trajectories. Each trajectory corresponds to 31 rigid displacements of a water molecule along the (100)-direction spanning a range of distances between 0.5Å and 8Å with respect to a slab of bcc lithium. The trajectories differ in the internal geometry or the spatial orientation of the water molecule relative to the slab.
Each periodic configuration corresponds to a cell of 17.45 x 17.45 x 100 Å which implies 5×5 unit cell repetitions of lithium along the xy-plane and a vacuum of roughly 80Å in the z-direction that serves to remove the effects of spurious interactions perpendicular to the slab.
"energy": Unrelaxed binding energies (in eV) between a water molecule and a lithium slab computed at the DFT/PBE level using FHI-aims with light basis settings, with a k-point density of 4x4x1 per Å^{-1} and using a dipolar correction of the potential along z.
water-molecule_polarization.xyz
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Subset of 1215 configurations extracted from the full lithium-water dataset. The configurations have been selected from each trajectory such that the distance between the water molecule and the lithium slab varies between 4.5Å and 8Å.
"polarization": Induced polarization vector (in atomic units) of 1215 water molecules calculated using atomic charges computed by the Mulliken population analysis in FHI-aims calculations as specified above.
polypeptides_with_energy_and_polarizability.xyz
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Atomic coordinates of 27'428 conformers of single amino acids, 400 dipeptides, 20 tripeptides, 16 tetrapeptides and 10 pentapeptide configurations.
"energy" and "alpha0": Energy (in eV) and scalar (L=0) irreducible polarizability component (in atomic units) of the 27'874 oligopeptides, divided by the number of atoms of each configuration. The calculations were carried out with the Gaussian16 quantum-chemistry code using the double-hybrid DFT functional PWPB95-D3 and the aug-cc-pVDZ basis set.