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 | Pna21 (33) | 11.783 | 15.996 | 4.717 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 11.728 | 15.795 | 4.564 | 90.00 | 90.00 | 90.00 | -531.463 eV | 0.83% | Download CIF |
| MACE-OFF | Pna21 (33) | 12.725 | 17.336 | 3.704 | 90.00 | 90.00 | 90.00 | -78272.579 kJ/mol | 6.31% | Download CIF |
| UMA Best | Pna21 (33) | 11.800 | 16.010 | 4.714 | 90.00 | 90.00 | 90.00 | -526.550 eV | 0.05% | Download CIF |
| GAFF+MACE | Pna21 (33) | 11.943 | 15.844 | 4.404 | 90.00 | 90.00 | 90.00 | -531.419 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 12.679 | 17.335 | 3.694 | 90.00 | 90.00 | 90.00 | -78272.564 kJ/mol | 6.28% | Download CIF |
| GAFF+UMA | Pna21 (33) | 12.007 | 16.195 | 4.408 | 90.00 | 90.00 | 90.00 | -526.536 eV | 1.62% | 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.