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) | 6.992 | 7.151 | 7.896 | 92.27 | 94.06 | 113.43 | - | - | Download CIF |
| MACE | P-1 (2) | 7.085 | 7.158 | 7.895 | 95.32 | 93.41 | 113.64 | -257.126 eV | 0.60% | Download CIF |
| MACE-OFF Best | P-1 (2) | 6.978 | 7.135 | 7.901 | 92.23 | 94.15 | 113.32 | -33039.827 kJ/mol | 0.10% | Download CIF |
| UMA | P-1 (2) | 6.970 | 7.136 | 7.886 | 92.31 | 94.07 | 113.39 | -256.416 eV | 0.12% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.040 | 7.226 | 7.856 | 104.13 | 92.25 | 111.67 | -257.162 eV | 1.80% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.746 | 7.130 | 7.866 | 91.44 | 97.46 | 107.77 | -33039.885 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.880 | 7.124 | 7.949 | 90.54 | 101.08 | 107.52 | -256.353 eV | 1.80% | 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.