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) | 7.893 | 11.935 | 18.070 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.033 | 11.346 | 17.857 | 90.00 | 90.00 | 90.00 | -1185.487 eV | 1.32% | Download CIF |
| MACE-OFF | Pbca (61) | 7.757 | 11.521 | 17.903 | 90.00 | 90.00 | 90.00 | -153347.741 kJ/mol | 1.02% | Download CIF |
| UMA Best | Pbca (61) | 8.010 | 11.918 | 18.110 | 90.00 | 90.00 | 90.00 | -1179.228 eV | 0.31% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.077 | 11.306 | 17.900 | 90.00 | 90.00 | 90.00 | -1185.484 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.860 | 11.227 | 18.009 | 90.00 | 90.00 | 90.00 | -153347.805 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.091 | 11.552 | 18.367 | 90.00 | 90.00 | 90.00 | -1179.078 eV | 1.23% | 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.