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) | 7.895 | 8.013 | 17.810 | 78.90 | 86.92 | 80.75 | - | - | Download CIF |
| MACE | P-1 (2) | 7.708 | 8.033 | 17.781 | 78.62 | 87.28 | 81.50 | -763.854 eV | 0.59% | Download CIF |
| MACE-OFF | P-1 (2) | 7.750 | 7.758 | 17.635 | 78.78 | 86.76 | 79.95 | -88161.899 kJ/mol | 1.10% | Download CIF |
| UMA Best | P-1 (2) | 7.898 | 8.015 | 17.822 | 78.90 | 86.92 | 80.72 | -761.615 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.619 | 8.082 | 17.749 | 77.85 | 86.55 | 81.92 | -763.850 eV | 1.02% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.767 | 7.773 | 17.771 | 78.94 | 86.27 | 78.90 | -88161.877 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.866 | 7.970 | 17.856 | 79.17 | 86.23 | 79.24 | -761.615 eV | 0.42% | 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.