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) | 7.617 | 10.403 | 31.684 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.482 | 10.112 | 31.177 | 90.00 | 90.00 | 90.00 | -1733.375 eV | 1.03% | Download CIF |
| MACE-OFF | Pbca (61) | 7.488 | 10.029 | 31.000 | 90.00 | 90.00 | 90.00 | -174948.415 kJ/mol | 1.24% | Download CIF |
| UMA Best | Pbca (61) | 7.618 | 10.404 | 31.690 | 90.00 | 90.00 | 90.00 | -1726.979 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.384 | 10.247 | 31.237 | 90.00 | 90.00 | 90.00 | -1733.131 eV | 0.99% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.244 | 10.361 | 30.822 | 90.00 | 90.00 | 90.00 | -174948.371 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.354 | 10.602 | 31.159 | 90.00 | 90.00 | 90.00 | -1726.763 eV | 1.17% | 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.