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) | 7.321 | 17.942 | 11.866 | 90.00 | 96.07 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.288 | 17.969 | 11.762 | 90.00 | 96.01 | 90.00 | -1104.078 eV | 0.25% | Download CIF |
| MACE-OFF | P21/c (14) | 7.079 | 17.891 | 11.555 | 90.00 | 96.26 | 90.00 | -126903.258 kJ/mol | 1.05% | Download CIF |
| UMA Best | P21/c (14) | 7.323 | 17.952 | 11.869 | 90.00 | 96.08 | 90.00 | -1099.792 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.096 | 18.352 | 11.645 | 90.00 | 97.46 | 90.00 | -1104.091 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.019 | 18.050 | 11.564 | 90.00 | 96.80 | 90.00 | -126903.255 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.214 | 18.126 | 11.814 | 90.00 | 97.10 | 90.00 | -1099.810 eV | 0.58% | 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.