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) | 7.870 | 9.473 | 9.404 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.268 | 9.221 | 9.589 | 90.00 | 90.00 | 90.00 | -449.328 eV | 1.62% | Download CIF |
| MACE-OFF Best | Pbca (61) | 7.859 | 9.526 | 9.412 | 90.00 | 90.00 | 90.00 | -88884.451 kJ/mol | 0.13% | Download CIF |
| UMA | Pbca (61) | 8.053 | 9.836 | 9.341 | 90.00 | 90.00 | 90.00 | -442.993 eV | 1.14% | Download CIF |
| GAFF+MACE | Pbca (61) | 5.851 | 9.600 | 13.042 | 90.00 | 90.00 | 90.00 | -448.173 eV | 10.94% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 5.865 | 8.992 | 12.504 | 90.00 | 90.00 | 90.00 | -88884.850 kJ/mol | 10.59% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.406 | 8.855 | 13.167 | 90.00 | 90.00 | 90.00 | -442.221 eV | 10.86% | 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.