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) | 7.841 | 8.557 | 12.353 | 80.87 | 75.04 | 64.40 | - | - | Download CIF |
| MACE | P-1 (2) | 7.558 | 8.241 | 12.560 | 80.59 | 72.54 | 66.40 | -459.958 eV | 1.94% | Download CIF |
| MACE-OFF | P-1 (2) | 7.766 | 8.324 | 12.373 | 80.43 | 74.72 | 64.26 | -57105.467 kJ/mol | 0.72% | Download CIF |
| UMA Best | P-1 (2) | 7.846 | 8.560 | 12.374 | 80.84 | 75.01 | 64.41 | -458.521 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.538 | 8.241 | 12.455 | 85.98 | 73.46 | 66.41 | -459.950 eV | 2.20% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.753 | 8.347 | 12.394 | 79.63 | 73.28 | 63.79 | -57105.463 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.794 | 8.494 | 12.467 | 79.29 | 72.90 | 64.42 | -458.520 eV | 0.72% | 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.