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) | 7.514 | 12.912 | 13.961 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 7.514 | 12.912 | 13.961 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P212121 (19) | 7.386 | 12.756 | 13.740 | 90.00 | 90.00 | 90.00 | -135810.495 kJ/mol | 0.75% | Download CIF |
| UMA | P212121 (19) | 7.534 | 12.935 | 14.000 | 90.00 | 90.00 | 90.00 | -925.162 eV | 0.12% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.514 | 12.912 | 13.961 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.371 | 12.688 | 13.719 | 90.00 | 90.00 | 90.00 | -135810.494 kJ/mol | 0.90% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.690 | 12.754 | 13.988 | 90.00 | 90.00 | 90.00 | -925.056 eV | 0.63% | 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.