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) | 9.814 | 11.462 | 17.603 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.712 | 11.430 | 17.596 | 90.00 | 90.00 | 90.00 | -1222.713 eV | 0.23% | Download CIF |
| MACE-OFF | Pbca (61) | 9.833 | 10.189 | 17.895 | 90.00 | 90.00 | 90.00 | -148178.014 kJ/mol | 2.16% | Download CIF |
| UMA Best | Pbca (61) | 9.820 | 11.465 | 17.610 | 90.00 | 90.00 | 90.00 | -1222.431 eV | 0.02% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.305 | 11.875 | 19.177 | 90.00 | 90.00 | 90.00 | -1218.338 eV | 4.65% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.098 | 11.237 | 19.959 | 90.00 | 90.00 | 90.00 | -148175.092 kJ/mol | 5.47% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.881 | 11.505 | 20.982 | 90.00 | 90.00 | 90.00 | -1219.819 eV | 6.54% | 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.