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) | 6.101 | 7.203 | 10.828 | 86.68 | 87.38 | 88.48 | - | - | Download CIF |
| MACE | P-1 (2) | 6.084 | 7.148 | 10.388 | 93.20 | 90.24 | 94.50 | -298.151 eV | 2.28% | Download CIF |
| MACE-OFF Best | P-1 (2) | 6.088 | 7.187 | 10.787 | 86.65 | 87.63 | 88.42 | -38338.721 kJ/mol | 0.17% | Download CIF |
| UMA | P-1 (2) | 6.179 | 7.327 | 10.974 | 86.43 | 88.06 | 88.52 | -296.837 eV | 0.82% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.196 | 7.135 | 10.416 | 84.32 | 89.09 | 82.56 | -298.119 eV | 1.98% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.034 | 7.147 | 10.807 | 81.78 | 85.74 | 88.13 | -38338.689 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.158 | 7.364 | 10.918 | 85.28 | 86.76 | 88.07 | -296.813 eV | 0.89% | 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.