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) | 25.061 | 3.700 | 14.262 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pna21 (33) | 25.060 | 3.717 | 14.220 | 90.00 | 90.00 | 90.00 | -916.770 eV | 0.13% | Download CIF |
| MACE-OFF | Pna21 (33) | 24.854 | 3.738 | 14.291 | 90.00 | 90.00 | 90.00 | -119526.477 kJ/mol | 0.34% | Download CIF |
| UMA | Pna21 (33) | 25.061 | 3.739 | 14.253 | 90.00 | 90.00 | 90.00 | -912.624 eV | 0.19% | Download CIF |
| GAFF+MACE | Pna21 (33) | 24.926 | 3.746 | 14.234 | 90.00 | 90.00 | 90.00 | -916.713 eV | 0.33% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 24.675 | 3.768 | 14.242 | 90.00 | 90.00 | 90.00 | -119526.544 kJ/mol | 0.59% | Download CIF |
| GAFF+UMA | Pna21 (33) | 24.994 | 3.745 | 14.263 | 90.00 | 90.00 | 90.00 | -912.622 eV | 0.25% | 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.