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) | 8.868 | 10.087 | 14.104 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.659 | 9.716 | 13.521 | 90.00 | 90.00 | 90.00 | -830.955 eV | 1.70% | Download CIF |
| MACE-OFF | P212121 (19) | 8.823 | 9.820 | 13.975 | 90.00 | 90.00 | 90.00 | -93673.121 kJ/mol | 0.68% | Download CIF |
| UMA Best | P212121 (19) | 8.855 | 10.000 | 14.108 | 90.00 | 90.00 | 90.00 | -827.483 eV | 0.17% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.575 | 9.849 | 13.621 | 90.00 | 90.00 | 90.00 | -830.728 eV | 1.52% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.666 | 9.866 | 14.068 | 90.00 | 90.00 | 90.00 | -93673.066 kJ/mol | 0.79% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.717 | 10.059 | 14.160 | 90.00 | 90.00 | 90.00 | -827.341 eV | 0.40% | 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.