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) | 11.214 | 11.431 | 19.142 | 85.88 | 75.20 | 61.34 | - | - | Download CIF |
| MACE | P-1 (2) | 11.038 | 11.351 | 18.505 | 81.47 | 76.66 | 62.63 | -1462.938 eV | 1.59% | Download CIF |
| MACE-OFF | P-1 (2) | 11.047 | 11.143 | 18.798 | 85.26 | 74.84 | 60.65 | -162419.829 kJ/mol | 1.12% | Download CIF |
| UMA Best | P-1 (2) | 11.219 | 11.436 | 19.150 | 85.88 | 75.21 | 61.34 | -1454.196 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.040 | 11.354 | 18.501 | 81.51 | 76.70 | 62.56 | -1462.936 eV | 1.58% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.967 | 11.062 | 18.841 | 74.43 | 85.12 | 61.60 | -162419.817 kJ/mol | 3.17% | Download CIF |
| GAFF+UMA | P-1 (2) | 11.195 | 11.291 | 19.352 | 75.39 | 85.84 | 63.06 | -1454.086 eV | 2.53% | 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.