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) | 20.380 | 6.304 | 10.781 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 20.187 | 6.044 | 10.544 | 90.00 | 90.00 | 90.00 | -901.142 eV | 1.21% | Download CIF |
| MACE-OFF | Pna21 (33) | 19.821 | 5.999 | 10.737 | 90.00 | 90.00 | 90.00 | -100899.978 kJ/mol | 1.33% | Download CIF |
| UMA Best | Pna21 (33) | 20.357 | 6.297 | 10.776 | 90.00 | 90.00 | 90.00 | -897.232 eV | 0.05% | Download CIF |
| GAFF+MACE | Pna21 (33) | 20.317 | 5.888 | 10.792 | 90.00 | 90.00 | 90.00 | -901.159 eV | 1.17% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 20.430 | 6.100 | 10.413 | 90.00 | 90.00 | 90.00 | -101972.374 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | Pna21 (33) | 20.364 | 6.259 | 10.722 | 90.00 | 90.00 | 90.00 | -897.208 eV | 0.22% | 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.