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 | P21/c (14) | 14.589 | 19.846 | 7.244 | 90.00 | 97.55 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.909 | 19.713 | 7.326 | 90.00 | 97.14 | 90.00 | -1419.496 eV | 1.11% | Download CIF |
| MACE-OFF | P21/c (14) | 14.678 | 19.616 | 7.042 | 90.00 | 97.61 | 90.00 | -161300.906 kJ/mol | 0.76% | Download CIF |
| UMA Best | P21/c (14) | 14.591 | 19.851 | 7.245 | 90.00 | 97.55 | 90.00 | -1416.713 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.336 | 19.817 | 7.181 | 90.00 | 94.72 | 90.00 | -1419.139 eV | 0.72% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.843 | 19.922 | 6.931 | 90.00 | 94.85 | 90.00 | -161300.552 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.754 | 19.963 | 7.171 | 90.00 | 94.10 | 90.00 | -1416.387 eV | 0.77% | 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.