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 | P21 (4) | 7.265 | 8.336 | 12.690 | 90.00 | 105.70 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.246 | 8.315 | 12.728 | 90.00 | 106.13 | 90.00 | -500.081 eV | 0.18% | Download CIF |
| MACE-OFF | P21 (4) | 7.178 | 8.340 | 12.495 | 90.00 | 105.25 | 90.00 | -53193.422 kJ/mol | 0.50% | Download CIF |
| UMA Best | P21 (4) | 7.273 | 8.345 | 12.698 | 90.00 | 105.66 | 90.00 | -497.440 eV | 0.05% | Download CIF |
| GAFF+MACE | P21 (4) | 7.571 | 8.251 | 12.122 | 90.00 | 104.20 | 90.00 | -500.099 eV | 1.76% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.477 | 8.267 | 11.798 | 90.00 | 107.17 | 90.00 | -53193.392 kJ/mol | 1.93% | Download CIF |
| GAFF+UMA | P21 (4) | 7.642 | 8.397 | 12.046 | 90.00 | 106.04 | 90.00 | -497.362 eV | 1.86% | 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.