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) | 8.466 | 14.434 | 18.448 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.222 | 14.216 | 18.075 | 90.00 | 90.00 | 90.00 | -1454.620 eV | 1.07% | Download CIF |
| MACE-OFF | P212121 (19) | 8.295 | 14.102 | 17.897 | 90.00 | 90.00 | 90.00 | -148291.296 kJ/mol | 1.22% | Download CIF |
| UMA Best | P212121 (19) | 8.443 | 14.401 | 18.329 | 90.00 | 90.00 | 90.00 | -1447.420 eV | 0.19% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.501 | 14.002 | 17.867 | 90.00 | 90.00 | 90.00 | -1454.537 eV | 1.09% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.004 | 13.188 | 17.502 | 90.00 | 90.00 | 90.00 | -148291.056 kJ/mol | 3.35% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.170 | 13.301 | 17.753 | 90.00 | 90.00 | 90.00 | -1446.990 eV | 3.32% | 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.