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 | P-1 (2) | 8.624 | 10.299 | 10.369 | 61.41 | 80.70 | 86.90 | - | - | Download CIF |
| MACE | P-1 (2) | 8.666 | 9.911 | 10.130 | 61.53 | 81.07 | 87.99 | -527.632 eV | 1.24% | Download CIF |
| MACE-OFF | P-1 (2) | 8.405 | 10.006 | 10.081 | 61.72 | 80.35 | 86.78 | -55050.624 kJ/mol | 1.43% | Download CIF |
| UMA Best | P-1 (2) | 8.555 | 10.228 | 10.321 | 61.49 | 80.83 | 86.92 | -524.992 eV | 0.35% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.848 | 9.766 | 9.873 | 63.61 | 79.84 | 88.33 | -527.639 eV | 2.51% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.609 | 9.874 | 9.893 | 63.77 | 78.86 | 87.09 | -55050.614 kJ/mol | 1.89% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.750 | 10.084 | 10.106 | 63.42 | 86.84 | 79.02 | -524.949 eV | 2.50% | 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.