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 | P21/c (14) | 9.921 | 16.773 | 9.232 | 90.00 | 94.77 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.199 | 16.618 | 9.204 | 90.00 | 93.83 | 90.00 | -910.290 eV | 1.51% | Download CIF |
| MACE-OFF Best | P21/c (14) | 9.780 | 16.988 | 9.032 | 90.00 | 92.95 | 90.00 | -156683.185 kJ/mol | 0.98% | Download CIF |
| UMA | P21/c (14) | 10.081 | 17.268 | 9.432 | 90.00 | 95.17 | 90.00 | -911.961 eV | 1.16% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.239 | 16.879 | 9.044 | 90.00 | 91.56 | 90.00 | -911.394 eV | 1.89% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.595 | 17.232 | 9.153 | 90.00 | 93.34 | 90.00 | -156682.981 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.876 | 17.752 | 9.341 | 90.00 | 94.41 | 90.00 | -911.849 eV | 1.28% | 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.