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) | 7.393 | 10.236 | 16.882 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.403 | 10.266 | 16.005 | 90.00 | 90.00 | 90.00 | -878.077 eV | 0.94% | Download CIF |
| MACE-OFF | P212121 (19) | 7.305 | 10.129 | 16.389 | 90.00 | 90.00 | 90.00 | -85714.810 kJ/mol | 0.86% | Download CIF |
| UMA Best | P212121 (19) | 7.372 | 10.251 | 16.836 | 90.00 | 90.00 | 90.00 | -872.480 eV | 0.12% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.302 | 10.170 | 16.281 | 90.00 | 90.00 | 90.00 | -878.376 eV | 0.90% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.400 | 10.127 | 16.279 | 90.00 | 90.00 | 90.00 | -85714.761 kJ/mol | 0.79% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.496 | 10.284 | 16.675 | 90.00 | 90.00 | 90.00 | -872.422 eV | 0.51% | 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.