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) | 5.862 | 11.659 | 12.956 | 73.88 | 83.07 | 89.01 | - | - | Download CIF |
| MACE | P-1 (2) | 5.832 | 11.415 | 12.762 | 105.47 | 96.07 | 90.69 | -583.204 eV | 4.96% | Download CIF |
| MACE-OFF | P-1 (2) | 5.690 | 11.509 | 12.924 | 73.89 | 82.29 | 87.70 | -66245.389 kJ/mol | 0.94% | Download CIF |
| UMA Best | P-1 (2) | 5.867 | 11.667 | 12.968 | 73.88 | 83.03 | 88.97 | -582.143 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.156 | 10.941 | 12.329 | 79.90 | 84.43 | 89.69 | -583.286 eV | 3.42% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.753 | 11.411 | 12.794 | 74.99 | 82.40 | 87.57 | -66245.382 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.042 | 11.298 | 12.716 | 77.50 | 83.17 | 87.48 | -582.127 eV | 1.82% | 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.