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) | 11.408 | 25.189 | 28.093 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 11.450 | 24.934 | 27.489 | 90.00 | 90.00 | 90.00 | -5023.652 eV | 0.59% | Download CIF |
| MACE-OFF | Pbca (61) | 11.372 | 25.187 | 27.830 | 90.00 | 90.00 | 90.00 | -432335.476 kJ/mol | 0.21% | Download CIF |
| UMA Best | Pbca (61) | 11.409 | 25.192 | 28.095 | 90.00 | 90.00 | 90.00 | -5011.294 eV | 0.00% | Download CIF |
| GAFF+MACE | Pbca (61) | 11.352 | 25.301 | 27.350 | 90.00 | 90.00 | 90.00 | -5023.808 eV | 0.60% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 11.259 | 25.402 | 27.344 | 90.00 | 90.00 | 90.00 | -432335.256 kJ/mol | 0.80% | Download CIF |
| GAFF+UMA | Pbca (61) | 11.326 | 25.424 | 27.785 | 90.00 | 90.00 | 90.00 | -5011.100 eV | 0.46% | 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.