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 | P3221 (154) | 11.323 | 11.323 | 35.383 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | P3221 (154) | 11.081 | 11.081 | 35.671 | 90.00 | 90.00 | 120.00 | -2518.321 eV | 0.85% | Download CIF |
| MACE-OFF | P3221 (154) | 11.146 | 11.146 | 35.377 | 90.00 | 90.00 | 120.00 | -237836.765 kJ/mol | 0.52% | Download CIF |
| UMA Best | P3221 (154) | 11.324 | 11.324 | 35.393 | 90.00 | 90.00 | 120.00 | -2507.567 eV | 0.01% | Download CIF |
| GAFF+MACE | P3221 (154) | 11.308 | 11.308 | 34.621 | 90.00 | 90.00 | 120.00 | -2517.724 eV | 0.40% | Download CIF |
| GAFF+MACE-OFF | P3221 (154) | 11.330 | 11.330 | 34.336 | 90.00 | 90.00 | 120.00 | -237836.603 kJ/mol | 0.51% | Download CIF |
| GAFF+UMA | P3221 (154) | 11.419 | 11.419 | 34.459 | 90.00 | 90.00 | 120.00 | -2507.044 eV | 0.72% | 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.