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) | 12.742 | 16.912 | 18.554 | 90.00 | 132.34 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.383 | 16.881 | 18.086 | 90.00 | 131.97 | 90.00 | -1923.965 eV | 0.96% | Download CIF |
| MACE-OFF | P21/c (14) | 12.522 | 16.601 | 18.111 | 90.00 | 132.90 | 90.00 | -206061.622 kJ/mol | 1.04% | Download CIF |
| UMA Best | P21/c (14) | 12.712 | 16.884 | 18.460 | 90.00 | 132.54 | 90.00 | -1914.990 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.888 | 16.777 | 18.183 | 90.00 | 129.02 | 90.00 | -1924.037 eV | 1.89% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.948 | 16.463 | 18.380 | 90.00 | 129.16 | 90.00 | -206061.447 kJ/mol | 1.93% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.149 | 16.538 | 18.568 | 90.00 | 129.30 | 90.00 | -1914.790 eV | 1.44% | 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.