2DMD dataset

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1. Combined dataset
2. BP spin high concentration
3. hBN spin high concentration
4. GaSe spin high concentration
5. InSe spin high concentration
6. MoS2 high concentration
7. MoS2 low concentration
8. WSe2 high concentration
9. WSe2 low concentration

File format

defects.csv.gz

1. _id unique structure identifier
2. descriptor_id identifier of the defect type as specified in descriptors.csv
3. defect_id unused
4. energy total potential energy of the system, eV
5. energy_per_atom total potential energy of the system divided by the number of atoms, eV
6. fermi_level Fermi level, eV
7. homo highest occupied molecular orbital (HOMO) energy, eV
8. lumo lowest unoccupied molecular orbital (LUMO) energy, eV
9. normalized_homo is HOMO value normalised respective to the host valence band maximum (VBM) (see section "DFT computations" in the paper), eV
10. normalized_homo is LUMO value normalised respective to the host valence band maximum (VBM) (see section "DFT computations" in the paper), eV
11. band_gap is the band gap, LUMO - HOMO, eV

initial.tar.gz

The arcive initial.tar.gz contains the unrelaxed structures in the CIF format. Names correspond to the unique identifiers _id in defects.csv.gz. Note that the structures were relaxed prior to computing the properties.

descriptors.csv

1. _id unique identifier of the defect type, corresponds to the descriptor_id column in defects.csv
2. description is a short semantic abbreviation of the defect type
3. base is the chemical formula of the pristine material
4. cell is the supercell size
5. defects is a dictionary describing each point defect

elements.csv

Contains chemical potentials (in eV) of the elements, to be used in formation energy computation.

initial_structures.csv

Contains the properties of pristine material.

1. base is the chemical formula of the pristine material
2. cell_size is the supercell size
3. energy total potential energy of the system, eV
4. fermi is the Fermi level, eV

Physics

See the paper