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 | P-1 (2) | 7.761 | 11.670 | 11.995 | 93.39 | 91.09 | 93.66 | - | - | Download CIF |
| MACE | P-1 (2) | 7.493 | 11.579 | 11.722 | 94.53 | 90.59 | 95.72 | -729.453 eV | 1.43% | Download CIF |
| MACE-OFF | P-1 (2) | 7.642 | 11.454 | 11.788 | 92.47 | 90.91 | 93.98 | -84010.623 kJ/mol | 0.98% | Download CIF |
| UMA Best | P-1 (2) | 7.735 | 11.631 | 11.965 | 93.47 | 91.22 | 93.68 | -725.005 eV | 0.17% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.505 | 11.606 | 11.730 | 85.55 | 89.60 | 83.82 | -729.430 eV | 2.78% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.690 | 11.428 | 11.721 | 88.75 | 88.57 | 88.14 | -84010.596 kJ/mol | 2.05% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.747 | 11.533 | 11.780 | 88.65 | 88.94 | 88.41 | -724.937 eV | 1.65% | 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.