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) | 10.965 | 30.300 | 11.980 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pbca (61) | 10.965 | 30.300 | 11.980 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | Pbca (61) | 10.567 | 29.931 | 11.938 | 90.00 | 90.00 | 90.00 | -267088.660 kJ/mol | 0.86% | Download CIF |
| UMA | Pbca (61) | 10.805 | 30.207 | 11.978 | 90.00 | 90.00 | 90.00 | -2663.654 eV | 0.30% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.965 | 30.300 | 11.980 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.449 | 29.550 | 12.215 | 90.00 | 90.00 | 90.00 | -267088.597 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | Pbca (61) | 10.661 | 29.741 | 12.214 | 90.00 | 90.00 | 90.00 | -2663.279 eV | 1.09% | 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.