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) | 7.959 | 12.148 | 17.376 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.299 | 11.704 | 18.331 | 90.00 | 90.00 | 90.00 | -1175.847 eV | 2.91% | Download CIF |
| MACE-OFF | P212121 (19) | 7.799 | 12.088 | 16.655 | 90.00 | 90.00 | 90.00 | -111042.043 kJ/mol | 1.11% | Download CIF |
| UMA Best | P212121 (19) | 7.890 | 12.119 | 17.041 | 90.00 | 90.00 | 90.00 | -1169.775 eV | 0.51% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.314 | 11.748 | 18.284 | 90.00 | 90.00 | 90.00 | -1175.842 eV | 2.77% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.720 | 12.158 | 16.606 | 90.00 | 90.00 | 90.00 | -111042.058 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.865 | 12.267 | 16.953 | 90.00 | 90.00 | 90.00 | -1169.677 eV | 0.77% | 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.