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) | 7.845 | 8.517 | 14.468 | 88.44 | 83.23 | 70.92 | - | - | Download CIF |
| MACE | P-1 (2) | 8.073 | 8.286 | 14.563 | 87.44 | 84.07 | 67.19 | -627.124 eV | 1.56% | Download CIF |
| MACE-OFF | P-1 (2) | 7.549 | 8.270 | 14.095 | 88.85 | 81.14 | 72.27 | -76808.650 kJ/mol | 1.90% | Download CIF |
| UMA Best | P-1 (2) | 7.769 | 8.403 | 14.410 | 88.22 | 83.25 | 71.25 | -624.156 eV | 0.50% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.788 | 8.593 | 14.301 | 88.87 | 81.33 | 66.74 | -627.101 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.373 | 8.394 | 14.079 | 90.57 | 97.05 | 106.96 | -76808.656 kJ/mol | 6.51% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.601 | 8.459 | 14.521 | 90.68 | 94.64 | 108.84 | -624.115 eV | 5.47% | 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.