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) | 11.503 | 13.151 | 13.434 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 11.176 | 12.882 | 13.175 | 90.00 | 90.00 | 90.00 | -1418.709 eV | 1.14% | Download CIF |
| MACE-OFF | P212121 (19) | 11.102 | 12.862 | 13.201 | 90.00 | 90.00 | 90.00 | -144316.164 kJ/mol | 1.24% | Download CIF |
| UMA Best | P212121 (19) | 11.457 | 13.000 | 13.333 | 90.00 | 90.00 | 90.00 | -1411.104 eV | 0.38% | Download CIF |
| GAFF+MACE | P212121 (19) | 11.820 | 12.421 | 12.664 | 90.00 | 90.00 | 90.00 | -1419.814 eV | 2.34% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 11.091 | 12.911 | 13.106 | 90.00 | 90.00 | 90.00 | -144316.131 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | P212121 (19) | 11.522 | 13.076 | 13.203 | 90.00 | 90.00 | 90.00 | -1410.847 eV | 0.41% | 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.