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 | P1 (1) | 11.312 | 12.022 | 13.730 | 102.18 | 107.11 | 93.23 | - | - | Download CIF |
| MACE | P1 (1) | 11.018 | 11.931 | 13.574 | 102.86 | 107.14 | 93.72 | -1160.812 eV | 0.86% | Download CIF |
| MACE-OFF | P1 (1) | 11.162 | 11.990 | 13.550 | 102.01 | 107.32 | 93.47 | -131212.446 kJ/mol | 0.54% | Download CIF |
| UMA Best | P1 (1) | 11.302 | 12.089 | 13.706 | 102.00 | 107.20 | 93.34 | -1155.498 eV | 0.17% | Download CIF |
| GAFF+MACE | P1 (1) | 11.037 | 11.885 | 13.696 | 102.69 | 109.03 | 93.13 | -1160.799 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 11.217 | 11.878 | 13.608 | 102.25 | 109.42 | 93.01 | -131212.469 kJ/mol | 0.73% | Download CIF |
| GAFF+UMA | P1 (1) | 11.422 | 11.991 | 13.901 | 102.22 | 109.84 | 92.53 | -1155.400 eV | 0.73% | 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.