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) | 19.521 | 6.014 | 15.454 | 90.00 | 96.78 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 19.380 | 5.889 | 14.678 | 90.00 | 97.89 | 90.00 | -1174.099 eV | 1.41% | Download CIF |
| MACE-OFF | P21/c (14) | 19.199 | 5.775 | 14.985 | 90.00 | 96.34 | 90.00 | -123122.417 kJ/mol | 1.48% | Download CIF |
| UMA Best | P21/c (14) | 19.530 | 6.015 | 15.456 | 90.00 | 96.78 | 90.00 | -1169.331 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 19.289 | 5.909 | 14.716 | 90.00 | 96.82 | 90.00 | -1174.108 eV | 1.29% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 19.267 | 5.818 | 14.870 | 90.00 | 94.79 | 90.00 | -123122.351 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | P21/c (14) | 19.621 | 5.943 | 15.335 | 90.00 | 95.91 | 90.00 | -1169.291 eV | 0.49% | 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.