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) | 7.460 | 13.285 | 29.097 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pbca (61) | 7.451 | 13.270 | 29.075 | 90.00 | 90.00 | 90.00 | -2025.535 eV | 0.05% | Download CIF |
| MACE-OFF | Pbca (61) | 7.396 | 13.013 | 28.926 | 90.00 | 90.00 | 90.00 | -251422.040 kJ/mol | 0.58% | Download CIF |
| UMA | Pbca (61) | 7.472 | 13.324 | 29.188 | 90.00 | 90.00 | 90.00 | -2021.092 eV | 0.13% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.223 | 13.464 | 29.369 | 90.00 | 90.00 | 90.00 | -2025.196 eV | 0.91% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.181 | 13.249 | 29.112 | 90.00 | 90.00 | 90.00 | -251422.002 kJ/mol | 0.68% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.303 | 13.641 | 29.333 | 90.00 | 90.00 | 90.00 | -2020.846 eV | 0.93% | 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.