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) | 7.445 | 21.731 | 11.613 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.506 | 21.750 | 11.207 | 90.00 | 90.00 | 90.00 | -1329.993 eV | 0.73% | Download CIF |
| MACE-OFF | Pbca (61) | 7.256 | 21.643 | 11.196 | 90.00 | 90.00 | 90.00 | -149250.218 kJ/mol | 1.09% | Download CIF |
| UMA Best | Pbca (61) | 7.447 | 21.741 | 11.616 | 90.00 | 90.00 | 90.00 | -1327.808 eV | 0.02% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.254 | 22.368 | 11.486 | 90.00 | 90.00 | 90.00 | -1329.747 eV | 1.10% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.058 | 22.088 | 11.463 | 90.00 | 90.00 | 90.00 | -149249.988 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.289 | 22.166 | 11.680 | 90.00 | 90.00 | 90.00 | -1327.730 eV | 0.78% | 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.