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) | 7.824 | 10.487 | 17.601 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.599 | 10.179 | 17.050 | 90.00 | 90.00 | 90.00 | -1064.815 eV | 1.49% | Download CIF |
| MACE-OFF | P212121 (19) | 7.660 | 10.261 | 17.540 | 90.00 | 90.00 | 90.00 | -106654.830 kJ/mol | 0.77% | Download CIF |
| UMA Best | P212121 (19) | 7.827 | 10.490 | 17.608 | 90.00 | 90.00 | 90.00 | -1059.580 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.378 | 10.191 | 17.348 | 90.00 | 90.00 | 90.00 | -1064.649 eV | 1.66% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.346 | 10.358 | 18.058 | 90.00 | 90.00 | 90.00 | -106654.762 kJ/mol | 1.66% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.590 | 10.507 | 18.084 | 90.00 | 90.00 | 90.00 | -1059.364 eV | 0.99% | 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.