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) | 7.296 | 7.830 | 13.683 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.465 | 7.557 | 13.440 | 90.00 | 90.00 | 90.00 | -500.430 eV | 1.26% | Download CIF |
| MACE-OFF | P212121 (19) | 7.185 | 7.773 | 13.602 | 90.00 | 90.00 | 90.00 | -74129.853 kJ/mol | 0.47% | Download CIF |
| UMA Best | P212121 (19) | 7.250 | 7.797 | 13.595 | 90.00 | 90.00 | 90.00 | -497.661 eV | 0.28% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.611 | 7.659 | 13.014 | 90.00 | 90.00 | 90.00 | -500.232 eV | 1.90% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.950 | 7.916 | 13.780 | 90.00 | 90.00 | 90.00 | -74129.795 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.127 | 7.815 | 13.769 | 90.00 | 90.00 | 90.00 | -497.626 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.