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) | 5.486 | 10.556 | 10.630 | 83.38 | 75.65 | 79.62 | - | - | Download CIF |
| MACE | P-1 (2) | 5.445 | 9.582 | 11.056 | 87.69 | 81.38 | 82.15 | -398.884 eV | 3.49% | Download CIF |
| MACE-OFF | P-1 (2) | 5.424 | 10.495 | 10.568 | 83.04 | 75.52 | 79.03 | -49517.362 kJ/mol | 0.48% | Download CIF |
| UMA Best | P-1 (2) | 5.492 | 10.567 | 10.645 | 83.33 | 75.61 | 79.57 | -396.904 eV | 0.07% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.437 | 9.599 | 11.065 | 86.17 | 81.73 | 83.59 | -398.884 eV | 3.53% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.198 | 10.669 | 10.694 | 84.41 | 76.14 | 77.58 | -49517.340 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.286 | 10.732 | 10.771 | 84.32 | 78.78 | 76.52 | -396.876 eV | 1.77% | 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.