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) | 6.842 | 12.156 | 14.184 | 90.00 | 92.32 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.784 | 11.552 | 14.232 | 90.00 | 93.51 | 90.00 | -780.974 eV | 1.14% | Download CIF |
| MACE-OFF | P21/c (14) | 6.774 | 11.845 | 13.762 | 90.00 | 94.00 | 90.00 | -88950.998 kJ/mol | 1.24% | Download CIF |
| UMA Best | P21/c (14) | 6.843 | 12.161 | 14.198 | 90.00 | 92.33 | 90.00 | -777.534 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.770 | 11.574 | 14.221 | 90.00 | 93.37 | 90.00 | -780.966 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.764 | 11.849 | 13.760 | 90.00 | 94.13 | 90.00 | -88951.007 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.781 | 12.146 | 14.279 | 90.00 | 92.91 | 90.00 | -777.489 eV | 0.33% | 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.