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) | 6.800 | 9.286 | 10.155 | 93.51 | 96.61 | 107.33 | - | - | Download CIF |
| MACE | P-1 (2) | 6.701 | 9.070 | 9.861 | 91.88 | 96.24 | 109.03 | -378.253 eV | 1.46% | Download CIF |
| MACE-OFF | P-1 (2) | 6.961 | 9.058 | 9.119 | 96.32 | 107.85 | 96.60 | -45432.325 kJ/mol | 4.80% | Download CIF |
| UMA Best | P-1 (2) | 6.782 | 9.258 | 10.037 | 93.24 | 97.00 | 107.63 | -377.070 eV | 0.38% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.417 | 9.052 | 10.294 | 92.38 | 104.65 | 108.04 | -376.191 eV | 2.50% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.322 | 8.644 | 10.569 | 66.07 | 69.82 | 68.02 | -45430.464 kJ/mol | 11.77% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.307 | 9.368 | 10.466 | 89.66 | 82.59 | 71.25 | -374.725 eV | 6.90% | 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.