The database could contain
- binding energies (C,H,O,N)
- surface site densities
for each surface, like
- Pt(111)
- Pt(211)
- Ni(111) etc.
These could be extracted from SUNCAT, or calculated by us from scratch (more consistent).
The choice of metal in the SMILES strings could be updated to match (see #53)
The database could contain
for each surface, like
These could be extracted from SUNCAT, or calculated by us from scratch (more consistent).
The choice of metal in the SMILES strings could be updated to match (see #53)