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) | 22.278 | 13.120 | 4.638 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 22.057 | 13.167 | 4.478 | 90.00 | 90.00 | 90.00 | -883.298 eV | 0.80% | Download CIF |
| MACE-OFF | Pna21 (33) | 22.253 | 13.714 | 4.270 | 90.00 | 90.00 | 90.00 | -117704.382 kJ/mol | 2.10% | Download CIF |
| UMA Best | Pna21 (33) | 22.298 | 13.125 | 4.640 | 90.00 | 90.00 | 90.00 | -881.030 eV | 0.03% | Download CIF |
| GAFF+MACE | Pna21 (33) | 21.536 | 12.410 | 4.738 | 90.00 | 90.00 | 90.00 | -883.326 eV | 1.82% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 21.604 | 11.586 | 5.221 | 90.00 | 90.00 | 90.00 | -117704.133 kJ/mol | 4.55% | Download CIF |
| GAFF+UMA | Pna21 (33) | 21.395 | 12.280 | 5.015 | 90.00 | 90.00 | 90.00 | -880.782 eV | 3.08% | 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.