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) | 10.887 | 11.532 | 17.667 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 10.044 | 11.561 | 17.461 | 90.00 | 90.00 | 90.00 | -1511.133 eV | 1.53% | Download CIF |
| MACE-OFF | P212121 (19) | 10.552 | 11.175 | 17.599 | 90.00 | 90.00 | 90.00 | -152599.092 kJ/mol | 1.09% | Download CIF |
| UMA Best | P212121 (19) | 10.773 | 11.409 | 17.760 | 90.00 | 90.00 | 90.00 | -1501.660 eV | 0.44% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.050 | 11.492 | 17.512 | 90.00 | 90.00 | 90.00 | -1511.152 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 10.496 | 10.976 | 17.836 | 90.00 | 90.00 | 90.00 | -152599.081 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.702 | 11.020 | 18.491 | 90.00 | 90.00 | 90.00 | -1501.423 eV | 1.80% | 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.