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) | 5.480 | 13.383 | 16.607 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.531 | 12.419 | 17.338 | 90.00 | 90.00 | 90.00 | -849.970 eV | 2.09% | Download CIF |
| MACE-OFF | P212121 (19) | 5.388 | 13.318 | 16.231 | 90.00 | 90.00 | 90.00 | -105911.783 kJ/mol | 0.74% | Download CIF |
| UMA Best | P212121 (19) | 5.506 | 13.355 | 16.573 | 90.00 | 90.00 | 90.00 | -847.102 eV | 0.15% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.536 | 12.454 | 17.254 | 90.00 | 90.00 | 90.00 | -849.967 eV | 1.98% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.355 | 13.136 | 16.494 | 90.00 | 90.00 | 90.00 | -105911.799 kJ/mol | 0.80% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.522 | 13.266 | 16.720 | 90.00 | 90.00 | 90.00 | -846.822 eV | 0.39% | 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.