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) | 10.507 | 11.297 | 11.727 | 108.05 | 100.33 | 92.10 | - | - | Download CIF |
| MACE | P-1 (2) | 10.440 | 10.845 | 11.463 | 107.11 | 97.47 | 91.75 | -861.805 eV | 1.53% | Download CIF |
| MACE-OFF | P-1 (2) | 10.263 | 10.995 | 11.462 | 108.03 | 99.61 | 93.11 | -85374.249 kJ/mol | 1.37% | Download CIF |
| UMA Best | P-1 (2) | 10.451 | 11.212 | 11.715 | 107.93 | 100.07 | 92.43 | -859.195 eV | 0.30% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.255 | 10.981 | 12.188 | 109.38 | 100.76 | 94.10 | -861.466 eV | 1.87% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.229 | 10.881 | 12.005 | 108.69 | 101.01 | 95.00 | -85374.162 kJ/mol | 1.84% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.287 | 11.015 | 12.202 | 109.20 | 101.15 | 94.01 | -859.166 eV | 1.80% | 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.