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 | Pbca (61) | 8.342 | 12.807 | 25.229 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.233 | 12.218 | 24.628 | 90.00 | 90.00 | 90.00 | -1666.854 eV | 1.38% | Download CIF |
| MACE-OFF | Pbca (61) | 8.240 | 12.617 | 25.053 | 90.00 | 90.00 | 90.00 | -299330.404 kJ/mol | 0.57% | Download CIF |
| UMA Best | Pbca (61) | 8.345 | 12.811 | 25.247 | 90.00 | 90.00 | 90.00 | -1651.617 eV | 0.02% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.214 | 12.256 | 24.898 | 90.00 | 90.00 | 90.00 | -1666.776 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.283 | 12.409 | 25.496 | 90.00 | 90.00 | 90.00 | -299329.944 kJ/mol | 0.81% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.354 | 12.684 | 25.640 | 90.00 | 90.00 | 90.00 | -1651.391 eV | 0.46% | 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.