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) | 14.191 | 15.378 | 17.469 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 13.727 | 15.581 | 16.876 | 90.00 | 90.00 | 90.00 | -2455.534 eV | 1.33% | Download CIF |
| MACE-OFF | Pbca (61) | 13.927 | 15.181 | 16.992 | 90.00 | 90.00 | 90.00 | -294312.496 kJ/mol | 0.98% | Download CIF |
| UMA Best | Pbca (61) | 14.062 | 15.332 | 17.425 | 90.00 | 90.00 | 90.00 | -2447.418 eV | 0.24% | Download CIF |
| GAFF+MACE | Pbca (61) | 13.813 | 15.772 | 16.315 | 90.00 | 90.00 | 90.00 | -2456.340 eV | 1.97% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 13.821 | 15.082 | 16.952 | 90.00 | 90.00 | 90.00 | -294312.399 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | Pbca (61) | 13.921 | 15.377 | 17.300 | 90.00 | 90.00 | 90.00 | -2446.347 eV | 0.48% | 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.