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) | 7.425 | 34.284 | 14.361 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.240 | 34.373 | 14.208 | 90.00 | 90.00 | 90.00 | -2385.648 eV | 0.63% | Download CIF |
| MACE-OFF | Pbca (61) | 6.909 | 34.401 | 14.297 | 90.00 | 90.00 | 90.00 | -261497.635 kJ/mol | 1.29% | Download CIF |
| UMA Best | Pbca (61) | 7.425 | 34.289 | 14.364 | 90.00 | 90.00 | 90.00 | -2376.317 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.648 | 37.070 | 14.623 | 90.00 | 90.00 | 90.00 | -2385.523 eV | 3.40% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.438 | 37.284 | 14.465 | 90.00 | 90.00 | 90.00 | -261497.504 kJ/mol | 3.80% | Download CIF |
| GAFF+UMA | Pbca (61) | 6.764 | 37.142 | 14.764 | 90.00 | 90.00 | 90.00 | -2375.861 eV | 3.34% | 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.