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) | 9.156 | 16.550 | 29.566 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.923 | 16.528 | 29.420 | 90.00 | 90.00 | 90.00 | -3043.454 eV | 0.53% | Download CIF |
| MACE-OFF | Pbca (61) | 8.665 | 16.074 | 29.206 | 90.00 | 90.00 | 90.00 | -325020.218 kJ/mol | 1.58% | Download CIF |
| UMA Best | Pbca (61) | 8.999 | 16.548 | 29.495 | 90.00 | 90.00 | 90.00 | -3035.147 eV | 0.33% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.869 | 16.514 | 29.481 | 90.00 | 90.00 | 90.00 | -3043.448 eV | 0.61% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.636 | 16.179 | 29.544 | 90.00 | 90.00 | 90.00 | -325020.026 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.938 | 16.417 | 29.923 | 90.00 | 90.00 | 90.00 | -3035.022 eV | 0.73% | 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.