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) | 8.628 | 31.604 | 10.405 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.341 | 30.697 | 10.247 | 90.00 | 90.00 | 90.00 | -1850.272 eV | 1.29% | Download CIF |
| MACE-OFF | Pbca (61) | 8.284 | 31.648 | 9.824 | 90.00 | 90.00 | 90.00 | -199625.142 kJ/mol | 1.62% | Download CIF |
| UMA Best | Pbca (61) | 8.618 | 31.583 | 10.397 | 90.00 | 90.00 | 90.00 | -1844.666 eV | 0.04% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.359 | 30.622 | 10.245 | 90.00 | 90.00 | 90.00 | -1850.120 eV | 1.29% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.290 | 31.132 | 10.017 | 90.00 | 90.00 | 90.00 | -199624.853 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.493 | 31.367 | 10.184 | 90.00 | 90.00 | 90.00 | -1843.673 eV | 0.74% | 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.