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) | 8.456 | 24.563 | 13.445 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.987 | 25.939 | 13.289 | 90.00 | 90.00 | 90.00 | -1777.416 eV | 2.05% | Download CIF |
| MACE-OFF | Pbca (61) | 8.219 | 24.595 | 13.505 | 90.00 | 90.00 | 90.00 | -251477.330 kJ/mol | 0.56% | Download CIF |
| UMA Best | Pbca (61) | 8.457 | 24.584 | 13.464 | 90.00 | 90.00 | 90.00 | -1771.509 eV | 0.04% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.998 | 26.098 | 13.210 | 90.00 | 90.00 | 90.00 | -1777.337 eV | 2.24% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.267 | 24.224 | 13.342 | 90.00 | 90.00 | 90.00 | -251476.870 kJ/mol | 0.73% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.336 | 24.404 | 13.415 | 90.00 | 90.00 | 90.00 | -1771.075 eV | 0.38% | 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.