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 | P212121 (19) | 5.861 | 13.404 | 18.849 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.699 | 13.498 | 18.350 | 90.00 | 90.00 | 90.00 | -1039.558 eV | 1.02% | Download CIF |
| MACE-OFF | P212121 (19) | 5.750 | 13.192 | 18.698 | 90.00 | 90.00 | 90.00 | -89973.973 kJ/mol | 0.71% | Download CIF |
| UMA Best | P212121 (19) | 5.863 | 13.410 | 18.857 | 90.00 | 90.00 | 90.00 | -1033.367 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.709 | 13.105 | 18.591 | 90.00 | 90.00 | 90.00 | -1039.435 eV | 1.03% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.770 | 13.089 | 18.814 | 90.00 | 90.00 | 90.00 | -89973.928 kJ/mol | 0.68% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.890 | 13.270 | 18.952 | 90.00 | 90.00 | 90.00 | -1033.226 eV | 0.34% | 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.