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) | 7.278 | 19.292 | 10.978 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.084 | 19.332 | 10.662 | 90.00 | 90.00 | 90.00 | -1055.030 eV | 0.96% | Download CIF |
| MACE-OFF | Pbca (61) | 7.153 | 18.942 | 10.877 | 90.00 | 90.00 | 90.00 | -144785.006 kJ/mol | 0.74% | Download CIF |
| UMA Best | Pbca (61) | 7.280 | 19.297 | 10.983 | 90.00 | 90.00 | 90.00 | -1049.184 eV | 0.02% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.018 | 19.814 | 10.598 | 90.00 | 90.00 | 90.00 | -1054.930 eV | 1.62% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.942 | 19.490 | 10.772 | 90.00 | 90.00 | 90.00 | -144784.568 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.387 | 19.844 | 10.907 | 90.00 | 90.00 | 90.00 | -1048.877 eV | 0.83% | 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.