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) | 7.091 | 19.464 | 19.539 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 6.953 | 18.464 | 19.647 | 90.00 | 90.00 | 90.00 | -1871.909 eV | 1.27% | Download CIF |
| MACE-OFF | Pbca (61) | 7.011 | 18.807 | 19.396 | 90.00 | 90.00 | 90.00 | -224072.307 kJ/mol | 0.87% | Download CIF |
| UMA Best | Pbca (61) | 7.093 | 19.469 | 19.543 | 90.00 | 90.00 | 90.00 | -1857.062 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.866 | 18.313 | 19.972 | 90.00 | 90.00 | 90.00 | -1871.914 eV | 1.89% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.204 | 19.149 | 21.936 | 90.00 | 90.00 | 90.00 | -224071.240 kJ/mol | 4.40% | Download CIF |
| GAFF+UMA | Pbca (61) | 6.398 | 19.155 | 22.149 | 90.00 | 90.00 | 90.00 | -1856.506 eV | 4.12% | 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.