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) | 6.436 | 12.718 | 15.877 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 6.530 | 13.197 | 16.007 | 90.00 | 90.00 | 90.00 | -909.802 eV | 1.01% | Download CIF |
| MACE-OFF | Pbca (61) | 6.342 | 12.513 | 15.776 | 90.00 | 90.00 | 90.00 | -162493.438 kJ/mol | 0.62% | Download CIF |
| UMA Best | Pbca (61) | 6.555 | 12.763 | 15.871 | 90.00 | 90.00 | 90.00 | -905.859 eV | 0.37% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.536 | 13.190 | 15.999 | 90.00 | 90.00 | 90.00 | -909.801 eV | 1.01% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.329 | 12.540 | 15.710 | 90.00 | 90.00 | 90.00 | -162493.406 kJ/mol | 0.69% | Download CIF |
| GAFF+UMA | Pbca (61) | 6.644 | 12.818 | 15.761 | 90.00 | 90.00 | 90.00 | -905.625 eV | 0.79% | 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.