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) | 7.370 | 25.427 | 11.980 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.366 | 25.640 | 11.776 | 90.00 | 90.00 | 90.00 | -1589.531 eV | 0.43% | Download CIF |
| MACE-OFF | Pbca (61) | 7.062 | 25.472 | 11.926 | 90.00 | 90.00 | 90.00 | -197794.369 kJ/mol | 0.80% | Download CIF |
| UMA Best | Pbca (61) | 7.371 | 25.438 | 11.983 | 90.00 | 90.00 | 90.00 | -1583.898 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.308 | 25.810 | 11.752 | 90.00 | 90.00 | 90.00 | -1589.608 eV | 0.71% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.008 | 25.865 | 11.916 | 90.00 | 90.00 | 90.00 | -197794.308 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.334 | 25.822 | 11.891 | 90.00 | 90.00 | 90.00 | -1583.873 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.