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 | C2/c (15) | 14.971 | 8.931 | 18.558 | 90.00 | 92.75 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 14.422 | 8.931 | 17.848 | 90.00 | 90.96 | 90.00 | -1533.586 eV | 1.41% | Download CIF |
| MACE-OFF Best | C2/c (15) | 14.958 | 8.928 | 18.570 | 90.00 | 92.73 | 90.00 | -259070.338 kJ/mol | 0.03% | Download CIF |
| UMA | C2/c (15) | 14.995 | 9.009 | 18.721 | 90.00 | 92.63 | 90.00 | -1521.116 eV | 0.33% | Download CIF |
| GAFF+MACE | C2/c (15) | 14.246 | 9.013 | 18.197 | 90.00 | 91.22 | 90.00 | -1533.338 eV | 1.43% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 14.507 | 9.323 | 18.858 | 90.00 | 91.02 | 90.00 | -259070.025 kJ/mol | 1.68% | Download CIF |
| GAFF+UMA | C2/c (15) | 14.638 | 9.242 | 18.704 | 90.00 | 91.68 | 90.00 | -1520.864 eV | 1.18% | 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.