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) | 7.763 | 10.327 | 11.361 | 75.11 | 75.05 | 80.47 | - | - | Download CIF |
| MACE | P-1 (2) | 7.463 | 10.387 | 11.078 | 76.36 | 74.67 | 87.15 | -572.560 eV | 1.92% | Download CIF |
| MACE-OFF | P-1 (2) | 7.612 | 10.231 | 11.210 | 75.07 | 75.65 | 79.71 | -64899.474 kJ/mol | 0.83% | Download CIF |
| UMA Best | P-1 (2) | 7.755 | 10.313 | 11.345 | 75.14 | 75.06 | 80.44 | -570.825 eV | 0.07% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.397 | 10.495 | 11.075 | 77.47 | 74.50 | 88.00 | -572.548 eV | 2.44% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.610 | 10.210 | 10.994 | 73.81 | 78.30 | 84.40 | -64899.464 kJ/mol | 1.84% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.923 | 10.109 | 11.267 | 72.40 | 76.16 | 83.25 | -570.730 eV | 1.45% | 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.