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) | 8.577 | 12.075 | 13.223 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.382 | 11.618 | 12.729 | 90.00 | 90.00 | 90.00 | -898.290 eV | 1.63% | Download CIF |
| MACE-OFF | P212121 (19) | 8.391 | 12.536 | 13.430 | 90.00 | 90.00 | 90.00 | -172834.644 kJ/mol | 1.26% | Download CIF |
| UMA Best | P212121 (19) | 8.618 | 12.177 | 13.368 | 90.00 | 90.00 | 90.00 | -893.311 eV | 0.40% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.066 | 12.442 | 12.486 | 90.00 | 90.00 | 90.00 | -899.291 eV | 2.43% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.493 | 12.357 | 13.688 | 90.00 | 90.00 | 90.00 | -172834.040 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.365 | 12.637 | 13.311 | 90.00 | 90.00 | 90.00 | -893.091 eV | 1.30% | 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.