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) | 7.507 | 9.218 | 10.426 | 108.58 | 90.24 | 110.77 | - | - | Download CIF |
| MACE | P-1 (2) | 7.352 | 9.069 | 10.067 | 72.03 | 89.47 | 67.45 | -383.797 eV | 8.65% | Download CIF |
| MACE-OFF | P-1 (2) | 7.160 | 9.062 | 10.607 | 70.47 | 89.12 | 68.98 | -64769.065 kJ/mol | 8.84% | Download CIF |
| UMA | P-1 (2) | 7.542 | 9.224 | 10.447 | 108.43 | 90.52 | 110.88 | -381.232 eV | 0.17% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.517 | 9.129 | 9.595 | 71.78 | 87.93 | 66.55 | -383.983 eV | 9.23% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.159 | 9.019 | 10.646 | 70.95 | 89.74 | 68.70 | -64769.054 kJ/mol | 8.91% | Download CIF |
| GAFF+UMA Best | P-1 (2) | 7.504 | 9.209 | 10.467 | 108.59 | 90.19 | 111.14 | -381.251 eV | 0.13% | 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.