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) | 7.836 | 15.573 | 15.300 | 90.00 | 99.07 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.715 | 15.369 | 15.192 | 90.00 | 98.70 | 90.00 | -1222.925 eV | 0.63% | Download CIF |
| MACE-OFF | P21/c (14) | 7.821 | 15.085 | 14.890 | 90.00 | 98.81 | 90.00 | -134895.687 kJ/mol | 1.03% | Download CIF |
| UMA Best | P21/c (14) | 7.821 | 15.513 | 15.252 | 90.00 | 99.03 | 90.00 | -1219.253 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.740 | 15.182 | 15.141 | 90.00 | 97.89 | 90.00 | -1222.937 eV | 0.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.893 | 15.090 | 14.687 | 90.00 | 98.07 | 90.00 | -134895.675 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.906 | 15.341 | 14.980 | 90.00 | 98.32 | 90.00 | -1219.134 eV | 0.82% | 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.