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) | 6.870 | 15.740 | 12.756 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pbca (61) | 6.788 | 15.594 | 12.587 | 90.00 | 90.00 | 90.00 | -975.230 eV | 0.57% | Download CIF |
| MACE-OFF | Pbca (61) | 7.047 | 15.294 | 12.976 | 90.00 | 90.00 | 90.00 | -135632.740 kJ/mol | 1.19% | Download CIF |
| UMA | Pbca (61) | 6.974 | 15.938 | 12.883 | 90.00 | 90.00 | 90.00 | -970.290 eV | 0.63% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.729 | 15.845 | 12.506 | 90.00 | 90.00 | 90.00 | -975.203 eV | 0.78% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.051 | 15.608 | 12.659 | 90.00 | 90.00 | 90.00 | -135632.179 kJ/mol | 0.71% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.059 | 15.948 | 12.628 | 90.00 | 90.00 | 90.00 | -969.963 eV | 0.85% | 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.