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) | 6.670 | 9.890 | 11.177 | 75.09 | 74.03 | 80.07 | - | - | Download CIF |
| MACE | P-1 (2) | 6.714 | 9.771 | 10.807 | 72.66 | 73.59 | 80.07 | -458.926 eV | 1.13% | Download CIF |
| MACE-OFF | P-1 (2) | 6.611 | 9.803 | 11.048 | 74.91 | 74.28 | 79.85 | -59763.954 kJ/mol | 0.55% | Download CIF |
| UMA Best | P-1 (2) | 6.671 | 9.900 | 11.187 | 75.10 | 74.04 | 80.10 | -456.914 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.782 | 9.695 | 10.584 | 73.67 | 74.77 | 80.14 | -458.899 eV | 1.70% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.711 | 9.653 | 10.847 | 77.43 | 75.42 | 78.47 | -59763.929 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.732 | 9.759 | 10.992 | 76.65 | 74.60 | 79.12 | -456.866 eV | 0.94% | 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.