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) | 5.664 | 9.597 | 22.662 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.440 | 9.408 | 22.804 | 90.00 | 90.00 | 90.00 | -822.712 eV | 1.09% | Download CIF |
| MACE-OFF | P212121 (19) | 5.499 | 9.492 | 22.277 | 90.00 | 90.00 | 90.00 | -97717.981 kJ/mol | 0.95% | Download CIF |
| UMA Best | P212121 (19) | 5.665 | 9.605 | 22.662 | 90.00 | 90.00 | 90.00 | -819.942 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.383 | 9.511 | 22.653 | 90.00 | 90.00 | 90.00 | -822.716 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.462 | 9.563 | 22.103 | 90.00 | 90.00 | 90.00 | -97717.980 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.577 | 9.704 | 22.538 | 90.00 | 90.00 | 90.00 | -819.798 eV | 0.53% | 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.