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) | 6.552 | 30.582 | 13.589 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 6.434 | 29.866 | 13.417 | 90.00 | 90.00 | 90.00 | -1721.763 eV | 0.90% | Download CIF |
| MACE-OFF | Pbca (61) | 6.247 | 30.211 | 13.431 | 90.00 | 90.00 | 90.00 | -227064.483 kJ/mol | 1.17% | Download CIF |
| UMA Best | Pbca (61) | 6.553 | 30.594 | 13.592 | 90.00 | 90.00 | 90.00 | -1719.996 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.326 | 30.150 | 13.504 | 90.00 | 90.00 | 90.00 | -1721.529 eV | 0.91% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.366 | 29.931 | 13.627 | 90.00 | 90.00 | 90.00 | -227064.197 kJ/mol | 0.87% | Download CIF |
| GAFF+UMA | Pbca (61) | 6.544 | 30.386 | 13.785 | 90.00 | 90.00 | 90.00 | -1719.567 eV | 0.37% | 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.