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) | 5.926 | 9.594 | 12.218 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.143 | 9.506 | 11.748 | 90.00 | 90.00 | 90.00 | -425.975 eV | 1.40% | Download CIF |
| MACE-OFF | P212121 (19) | 6.261 | 9.072 | 12.063 | 90.00 | 90.00 | 90.00 | -73470.691 kJ/mol | 2.06% | Download CIF |
| UMA Best | P212121 (19) | 5.994 | 9.735 | 12.286 | 90.00 | 90.00 | 90.00 | -422.057 eV | 0.53% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.560 | 10.625 | 11.375 | 90.00 | 90.00 | 90.00 | -425.873 eV | 3.97% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.738 | 10.382 | 10.685 | 90.00 | 90.00 | 90.00 | -73470.428 kJ/mol | 3.99% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.735 | 10.885 | 11.441 | 90.00 | 90.00 | 90.00 | -421.915 eV | 3.84% | 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.