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) | 8.807 | 23.165 | 13.666 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.920 | 22.250 | 13.061 | 90.00 | 90.00 | 90.00 | -1837.082 eV | 1.61% | Download CIF |
| MACE-OFF | Pbca (61) | 8.363 | 22.830 | 13.223 | 90.00 | 90.00 | 90.00 | -191233.280 kJ/mol | 1.62% | Download CIF |
| UMA Best | Pbca (61) | 8.806 | 23.161 | 13.660 | 90.00 | 90.00 | 90.00 | -1830.218 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.718 | 22.834 | 13.078 | 90.00 | 90.00 | 90.00 | -1836.985 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.300 | 23.585 | 13.064 | 90.00 | 90.00 | 90.00 | -191233.093 kJ/mol | 2.00% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.605 | 23.442 | 13.212 | 90.00 | 90.00 | 90.00 | -1829.933 eV | 1.13% | 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.