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 | P212121 (19) | 7.370 | 8.404 | 24.191 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.227 | 8.058 | 24.729 | 90.00 | 90.00 | 90.00 | -1010.772 eV | 1.38% | Download CIF |
| MACE-OFF | P212121 (19) | 7.238 | 8.270 | 23.856 | 90.00 | 90.00 | 90.00 | -122251.891 kJ/mol | 0.79% | Download CIF |
| UMA Best | P212121 (19) | 7.373 | 8.408 | 24.203 | 90.00 | 90.00 | 90.00 | -1007.984 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.055 | 8.183 | 25.026 | 90.00 | 90.00 | 90.00 | -1010.576 eV | 1.72% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.013 | 8.241 | 24.280 | 90.00 | 90.00 | 90.00 | -122251.868 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.183 | 8.439 | 24.693 | 90.00 | 90.00 | 90.00 | -1007.841 eV | 0.84% | 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.