HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | Pna21 (33) | 7.677 | 12.003 | 13.885 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 7.393 | 12.118 | 13.978 | 90.00 | 90.00 | 90.00 | -888.493 eV | 0.89% | Download CIF |
| MACE-OFF | Pna21 (33) | 7.456 | 11.754 | 13.724 | 90.00 | 90.00 | 90.00 | -97809.424 kJ/mol | 1.02% | Download CIF |
| UMA Best | Pna21 (33) | 7.688 | 11.991 | 13.930 | 90.00 | 90.00 | 90.00 | -884.254 eV | 0.10% | Download CIF |
| GAFF+MACE | Pna21 (33) | 7.487 | 11.996 | 13.802 | 90.00 | 90.00 | 90.00 | -888.372 eV | 0.52% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 7.424 | 11.828 | 13.684 | 90.00 | 90.00 | 90.00 | -97809.402 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | Pna21 (33) | 7.699 | 12.030 | 13.805 | 90.00 | 90.00 | 90.00 | -884.223 eV | 0.18% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.