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) | 8.604 | 12.883 | 14.961 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.258 | 12.567 | 14.540 | 90.00 | 90.00 | 90.00 | -1105.982 eV | 1.55% | Download CIF |
| MACE-OFF | P212121 (19) | 8.271 | 12.619 | 14.882 | 90.00 | 90.00 | 90.00 | -114822.664 kJ/mol | 1.07% | Download CIF |
| UMA Best | P212121 (19) | 8.554 | 12.822 | 14.841 | 90.00 | 90.00 | 90.00 | -1099.836 eV | 0.31% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.756 | 12.814 | 15.011 | 90.00 | 90.00 | 90.00 | -1105.586 eV | 1.79% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.734 | 12.976 | 15.196 | 90.00 | 90.00 | 90.00 | -114822.625 kJ/mol | 2.07% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.926 | 13.034 | 15.330 | 90.00 | 90.00 | 90.00 | -1099.418 eV | 1.92% | 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.