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) | 11.707 | 16.062 | 12.891 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 11.776 | 15.150 | 12.913 | 90.00 | 90.00 | 90.00 | -1426.149 eV | 1.07% | Download CIF |
| MACE-OFF Best | Pbca (61) | 11.650 | 15.983 | 12.817 | 90.00 | 90.00 | 90.00 | -313853.049 kJ/mol | 0.26% | Download CIF |
| UMA | Pbca (61) | 11.847 | 16.260 | 13.035 | 90.00 | 90.00 | 90.00 | -1413.666 eV | 0.59% | Download CIF |
| GAFF+MACE | Pbca (61) | 11.805 | 15.005 | 13.033 | 90.00 | 90.00 | 90.00 | -1426.174 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 11.561 | 16.056 | 12.439 | 90.00 | 90.00 | 90.00 | -313852.960 kJ/mol | 0.80% | Download CIF |
| GAFF+UMA | Pbca (61) | 11.823 | 16.453 | 12.911 | 90.00 | 90.00 | 90.00 | -1413.656 eV | 0.60% | 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.