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) | 7.211 | 21.372 | 14.705 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.156 | 21.310 | 13.969 | 90.00 | 90.00 | 90.00 | -1476.406 eV | 1.01% | Download CIF |
| MACE-OFF | Pbca (61) | 6.829 | 21.209 | 14.490 | 90.00 | 90.00 | 90.00 | -161556.627 kJ/mol | 1.25% | Download CIF |
| UMA Best | Pbca (61) | 7.210 | 21.385 | 14.709 | 90.00 | 90.00 | 90.00 | -1471.840 eV | 0.02% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.134 | 21.330 | 14.005 | 90.00 | 90.00 | 90.00 | -1476.412 eV | 1.00% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.727 | 21.297 | 14.393 | 90.00 | 90.00 | 90.00 | -161556.827 kJ/mol | 1.53% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.107 | 21.510 | 14.524 | 90.00 | 90.00 | 90.00 | -1471.785 eV | 0.55% | 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.