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) | 12.039 | 18.483 | 22.273 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 11.590 | 18.026 | 22.017 | 90.00 | 90.00 | 90.00 | -3317.606 eV | 1.23% | Download CIF |
| MACE-OFF | P212121 (19) | 11.880 | 18.362 | 22.198 | 90.00 | 90.00 | 90.00 | -346444.916 kJ/mol | 0.39% | Download CIF |
| UMA Best | P212121 (19) | 12.040 | 18.484 | 22.275 | 90.00 | 90.00 | 90.00 | -3299.864 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 11.757 | 18.130 | 22.152 | 90.00 | 90.00 | 90.00 | -3317.401 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 11.798 | 18.244 | 22.307 | 90.00 | 90.00 | 90.00 | -346444.884 kJ/mol | 0.58% | Download CIF |
| GAFF+UMA | P212121 (19) | 12.087 | 18.394 | 22.415 | 90.00 | 90.00 | 90.00 | -3299.469 eV | 0.25% | 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.