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) | 9.309 | 10.186 | 13.306 | 111.29 | 90.51 | 114.33 | - | - | Download CIF |
| MACE | P-1 (2) | 9.455 | 9.856 | 12.974 | 110.03 | 92.06 | 114.04 | -743.609 eV | 1.50% | Download CIF |
| MACE-OFF | P-1 (2) | 9.184 | 9.917 | 13.058 | 109.95 | 91.28 | 114.31 | -76875.016 kJ/mol | 1.17% | Download CIF |
| UMA Best | P-1 (2) | 9.318 | 10.198 | 13.314 | 111.29 | 90.48 | 114.36 | -741.105 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.614 | 9.704 | 12.916 | 108.98 | 91.69 | 115.12 | -743.624 eV | 2.22% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.432 | 9.718 | 13.042 | 107.96 | 90.70 | 116.39 | -76875.009 kJ/mol | 1.83% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.507 | 9.889 | 13.313 | 108.70 | 90.94 | 115.90 | -741.008 eV | 1.28% | 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.