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) | 16.495 | 17.360 | 23.009 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 16.324 | 17.235 | 23.001 | 90.00 | 90.00 | 90.00 | -4492.223 eV | 0.30% | Download CIF |
| MACE-OFF | Pbca (61) | 16.387 | 17.315 | 22.889 | 90.00 | 90.00 | 90.00 | -330307.547 kJ/mol | 0.24% | Download CIF |
| UMA Best | Pbca (61) | 16.496 | 17.361 | 23.011 | 90.00 | 90.00 | 90.00 | -4471.609 eV | 0.00% | Download CIF |
| GAFF+MACE | Pbca (61) | 16.351 | 17.280 | 22.772 | 90.00 | 90.00 | 90.00 | -4492.447 eV | 0.39% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 16.265 | 17.002 | 22.578 | 90.00 | 90.00 | 90.00 | -330307.199 kJ/mol | 0.89% | Download CIF |
| GAFF+UMA | Pbca (61) | 16.499 | 17.207 | 22.860 | 90.00 | 90.00 | 90.00 | -4471.342 eV | 0.26% | 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.