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 | P21/c (14) | 6.634 | 25.329 | 7.376 | 90.00 | 91.85 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.710 | 24.309 | 7.496 | 90.00 | 93.05 | 90.00 | -874.645 eV | 1.25% | Download CIF |
| MACE-OFF | P21/c (14) | 6.246 | 27.218 | 7.244 | 90.00 | 103.96 | 90.00 | -96354.955 kJ/mol | 3.64% | Download CIF |
| UMA | P21/c (14) | 6.704 | 25.975 | 7.318 | 90.00 | 90.30 | 90.00 | -868.282 eV | 0.88% | Download CIF |
| GAFF+MACE Best | P21/c (14) | 6.568 | 25.050 | 7.344 | 90.00 | 91.82 | 90.00 | -873.483 eV | 0.42% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.584 | 25.471 | 7.156 | 90.00 | 91.15 | 90.00 | -97409.498 kJ/mol | 0.78% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.672 | 25.724 | 7.327 | 90.00 | 90.93 | 90.00 | -869.418 eV | 0.55% | 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.