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) | 8.706 | 15.660 | 10.649 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.065 | 15.221 | 10.258 | 90.00 | 90.00 | 90.00 | -847.435 eV | 1.77% | Download CIF |
| MACE-OFF | Pbca (61) | 8.538 | 15.282 | 10.305 | 90.00 | 90.00 | 90.00 | -166798.247 kJ/mol | 1.26% | Download CIF |
| UMA Best | Pbca (61) | 8.827 | 15.774 | 10.741 | 90.00 | 90.00 | 90.00 | -841.896 eV | 0.50% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.585 | 15.026 | 11.066 | 90.00 | 90.00 | 90.00 | -847.288 eV | 1.56% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.389 | 14.960 | 10.624 | 90.00 | 90.00 | 90.00 | -166798.207 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.887 | 15.736 | 10.728 | 90.00 | 90.00 | 90.00 | -841.851 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.