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 | P212121 (19) | 6.055 | 13.809 | 15.535 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.977 | 13.034 | 15.177 | 90.00 | 90.00 | 90.00 | -865.858 eV | 1.54% | Download CIF |
| MACE-OFF | P212121 (19) | 5.898 | 13.573 | 15.315 | 90.00 | 90.00 | 90.00 | -105888.276 kJ/mol | 0.95% | Download CIF |
| UMA Best | P212121 (19) | 5.979 | 13.662 | 15.493 | 90.00 | 90.00 | 90.00 | -860.997 eV | 0.43% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.983 | 12.974 | 15.173 | 90.00 | 90.00 | 90.00 | -865.880 eV | 1.60% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.923 | 13.477 | 15.375 | 90.00 | 90.00 | 90.00 | -105888.229 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.996 | 13.562 | 15.587 | 90.00 | 90.00 | 90.00 | -860.950 eV | 0.52% | 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.