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) | 15.876 | 10.894 | 12.197 | 90.00 | 95.53 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.912 | 10.745 | 12.718 | 90.00 | 94.52 | 90.00 | -1399.900 eV | 2.04% | Download CIF |
| MACE-OFF | P21/c (14) | 14.931 | 10.829 | 11.868 | 90.00 | 96.16 | 90.00 | -143739.904 kJ/mol | 1.60% | Download CIF |
| UMA Best | P21/c (14) | 15.878 | 10.899 | 12.200 | 90.00 | 95.55 | 90.00 | -1396.346 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 19.038 | 10.657 | 9.883 | 90.00 | 97.05 | 90.00 | -1399.896 eV | 6.98% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.323 | 10.876 | 10.725 | 90.00 | 97.71 | 90.00 | -143739.811 kJ/mol | 2.71% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.844 | 10.886 | 10.904 | 90.00 | 97.65 | 90.00 | -1396.330 eV | 2.99% | 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.