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) | 12.322 | 5.793 | 15.288 | 90.00 | 121.78 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.923 | 5.731 | 14.678 | 90.00 | 121.49 | 90.00 | -622.048 eV | 1.41% | Download CIF |
| MACE-OFF | P21/c (14) | 11.930 | 5.616 | 14.861 | 90.00 | 121.62 | 90.00 | -72789.255 kJ/mol | 1.52% | Download CIF |
| UMA Best | P21/c (14) | 12.325 | 5.795 | 15.297 | 90.00 | 121.75 | 90.00 | -618.655 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.281 | 5.761 | 14.953 | 90.00 | 127.41 | 90.00 | -622.066 eV | 1.03% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.407 | 5.527 | 15.025 | 90.00 | 126.48 | 90.00 | -72789.384 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.862 | 5.670 | 15.437 | 90.00 | 126.06 | 90.00 | -618.700 eV | 1.64% | 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.