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 | P212121 (19) | 9.761 | 12.512 | 15.922 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 10.316 | 11.962 | 15.294 | 90.00 | 90.00 | 90.00 | -1261.346 eV | 2.34% | Download CIF |
| MACE-OFF | P212121 (19) | 9.555 | 12.422 | 15.278 | 90.00 | 90.00 | 90.00 | -141337.237 kJ/mol | 1.15% | Download CIF |
| UMA Best | P212121 (19) | 9.734 | 12.492 | 15.876 | 90.00 | 90.00 | 90.00 | -1260.208 eV | 0.12% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.244 | 11.336 | 15.723 | 90.00 | 90.00 | 90.00 | -1261.739 eV | 2.60% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.618 | 12.284 | 15.362 | 90.00 | 90.00 | 90.00 | -141337.170 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.735 | 12.283 | 15.829 | 90.00 | 90.00 | 90.00 | -1260.082 eV | 0.45% | 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.