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) | 5.471 | 8.998 | 13.036 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.712 | 8.747 | 13.301 | 90.00 | 90.00 | 90.00 | -406.915 eV | 1.54% | Download CIF |
| MACE-OFF | P212121 (19) | 4.699 | 8.860 | 12.975 | 90.00 | 90.00 | 90.00 | -84732.646 kJ/mol | 2.68% | Download CIF |
| UMA | P212121 (19) | 5.644 | 9.102 | 13.314 | 90.00 | 90.00 | 90.00 | -406.993 eV | 1.07% | Download CIF |
| GAFF+MACE Best | P212121 (19) | 5.471 | 8.998 | 13.036 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.374 | 8.937 | 12.603 | 90.00 | 90.00 | 90.00 | -84732.107 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.948 | 10.013 | 11.740 | 90.00 | 90.00 | 90.00 | -406.747 eV | 4.99% | 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.