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) | 7.584 | 22.642 | 11.061 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.404 | 21.670 | 10.768 | 90.00 | 90.00 | 90.00 | -1217.843 eV | 1.55% | Download CIF |
| MACE-OFF | Pbca (61) | 7.137 | 22.358 | 10.758 | 90.00 | 90.00 | 90.00 | -129140.298 kJ/mol | 1.65% | Download CIF |
| UMA Best | Pbca (61) | 7.499 | 22.590 | 11.052 | 90.00 | 90.00 | 90.00 | -1209.115 eV | 0.24% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.325 | 21.763 | 10.717 | 90.00 | 90.00 | 90.00 | -1217.844 eV | 1.73% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.146 | 22.388 | 10.758 | 90.00 | 90.00 | 90.00 | -129140.176 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.396 | 22.643 | 10.904 | 90.00 | 90.00 | 90.00 | -1208.950 eV | 0.65% | 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.