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) | 8.877 | 11.244 | 14.690 | 90.00 | 91.55 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.649 | 11.324 | 13.992 | 90.00 | 91.39 | 90.00 | -1001.242 eV | 1.35% | Download CIF |
| MACE-OFF | P21/c (14) | 8.590 | 11.221 | 14.605 | 90.00 | 91.10 | 90.00 | -111710.174 kJ/mol | 0.71% | Download CIF |
| UMA Best | P21/c (14) | 8.854 | 11.179 | 14.680 | 90.00 | 91.66 | 90.00 | -994.644 eV | 0.16% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.601 | 11.349 | 14.017 | 90.00 | 91.78 | 90.00 | -1001.244 eV | 1.46% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.513 | 11.232 | 14.830 | 90.00 | 92.07 | 90.00 | -111710.139 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.727 | 11.129 | 14.879 | 90.00 | 92.91 | 90.00 | -994.591 eV | 0.79% | 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.