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) | 20.784 | 11.712 | 11.712 | 90.00 | 105.33 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 19.570 | 12.001 | 11.812 | 90.00 | 104.00 | 90.00 | -1851.339 eV | 1.65% | Download CIF |
| MACE-OFF | P21/c (14) | 20.325 | 11.537 | 11.582 | 90.00 | 105.98 | 90.00 | -216139.872 kJ/mol | 0.86% | Download CIF |
| UMA Best | P21/c (14) | 20.789 | 11.715 | 11.715 | 90.00 | 105.33 | 90.00 | -1844.568 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 21.294 | 11.370 | 11.357 | 90.00 | 103.66 | 90.00 | -1850.881 eV | 1.56% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 21.125 | 11.230 | 11.213 | 90.00 | 103.69 | 90.00 | -216139.801 kJ/mol | 1.82% | Download CIF |
| GAFF+UMA | P21/c (14) | 21.542 | 11.414 | 11.467 | 90.00 | 103.97 | 90.00 | -1844.415 eV | 1.51% | 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.