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) | 13.931 | 11.357 | 17.890 | 90.00 | 119.77 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.012 | 11.282 | 18.389 | 90.00 | 121.47 | 90.00 | -1693.753 eV | 0.83% | Download CIF |
| MACE-OFF | P21/c (14) | 13.663 | 11.005 | 17.776 | 90.00 | 120.06 | 90.00 | -166604.169 kJ/mol | 0.97% | Download CIF |
| UMA Best | P21/c (14) | 13.932 | 11.359 | 17.898 | 90.00 | 119.75 | 90.00 | -1688.810 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.132 | 11.001 | 18.744 | 90.00 | 122.65 | 90.00 | -1694.036 eV | 1.82% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.815 | 10.883 | 18.269 | 90.00 | 121.00 | 90.00 | -166603.873 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.129 | 10.995 | 18.531 | 90.00 | 121.69 | 90.00 | -1688.633 eV | 1.54% | 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.