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) | 9.068 | 9.878 | 10.568 | 81.44 | 73.92 | 77.76 | - | - | Download CIF |
| MACE | P-1 (2) | 8.946 | 9.940 | 10.454 | 80.60 | 73.83 | 78.67 | -608.622 eV | 0.68% | Download CIF |
| MACE-OFF | P-1 (2) | 8.804 | 9.791 | 10.283 | 80.85 | 74.52 | 76.97 | -71775.081 kJ/mol | 1.27% | Download CIF |
| UMA Best | P-1 (2) | 9.071 | 9.882 | 10.571 | 81.44 | 73.94 | 77.76 | -605.764 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.860 | 10.118 | 10.328 | 80.13 | 74.53 | 78.95 | -608.629 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.821 | 9.854 | 10.147 | 81.22 | 74.97 | 77.11 | -71775.094 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.109 | 9.866 | 10.348 | 82.61 | 75.27 | 79.06 | -605.717 eV | 0.80% | 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.