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) | 9.158 | 26.445 | 12.299 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.094 | 26.200 | 12.441 | 90.00 | 90.00 | 90.00 | -2043.679 eV | 0.46% | Download CIF |
| MACE-OFF | Pbca (61) | 8.876 | 26.426 | 11.810 | 90.00 | 90.00 | 90.00 | -211909.828 kJ/mol | 1.19% | Download CIF |
| UMA Best | Pbca (61) | 9.159 | 26.450 | 12.301 | 90.00 | 90.00 | 90.00 | -2035.652 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.055 | 26.376 | 12.356 | 90.00 | 90.00 | 90.00 | -2043.662 eV | 0.31% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.958 | 26.856 | 11.809 | 90.00 | 90.00 | 90.00 | -211909.586 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.129 | 26.974 | 12.056 | 90.00 | 90.00 | 90.00 | -2035.399 eV | 0.72% | 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.