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) | 3.857 | 10.919 | 15.784 | 78.30 | 87.30 | 88.81 | - | - | Download CIF |
| MACE | P-1 (2) | 3.757 | 10.997 | 15.481 | 76.32 | 88.14 | 87.88 | -448.812 eV | 1.22% | Download CIF |
| MACE-OFF | P-1 (2) | 3.700 | 10.791 | 15.704 | 78.88 | 86.88 | 88.77 | -50705.572 kJ/mol | 1.06% | Download CIF |
| UMA Best | P-1 (2) | 3.861 | 10.896 | 15.825 | 78.17 | 87.20 | 88.75 | -445.708 eV | 0.12% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.174 | 7.595 | 15.886 | 94.57 | 96.22 | 91.72 | -448.404 eV | 13.47% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.206 | 7.599 | 15.943 | 94.01 | 95.85 | 92.66 | -50705.093 kJ/mol | 13.67% | Download CIF |
| GAFF+UMA | P-1 (2) | 3.927 | 10.446 | 16.122 | 98.07 | 90.72 | 92.19 | -445.615 eV | 3.84% | 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.