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) | 6.962 | 24.688 | 15.890 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.080 | 24.789 | 15.720 | 90.00 | 90.00 | 90.00 | -1733.379 eV | 0.53% | Download CIF |
| MACE-OFF | Pbca (61) | 6.754 | 24.273 | 15.985 | 90.00 | 90.00 | 90.00 | -255803.160 kJ/mol | 0.88% | Download CIF |
| UMA Best | Pbca (61) | 6.962 | 24.702 | 15.897 | 90.00 | 90.00 | 90.00 | -1726.135 eV | 0.02% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.004 | 24.988 | 15.646 | 90.00 | 90.00 | 90.00 | -1733.353 eV | 0.56% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.721 | 24.629 | 16.103 | 90.00 | 90.00 | 90.00 | -255803.062 kJ/mol | 0.84% | Download CIF |
| GAFF+UMA | Pbca (61) | 6.953 | 24.833 | 16.139 | 90.00 | 90.00 | 90.00 | -1726.101 eV | 0.38% | 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.