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) | 7.775 | 9.963 | 27.266 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.409 | 9.227 | 26.513 | 90.00 | 90.00 | 90.00 | -1410.043 eV | 2.48% | Download CIF |
| MACE-OFF | P212121 (19) | 7.467 | 9.806 | 27.000 | 90.00 | 90.00 | 90.00 | -149803.900 kJ/mol | 1.09% | Download CIF |
| UMA Best | P212121 (19) | 7.590 | 9.904 | 27.058 | 90.00 | 90.00 | 90.00 | -1405.061 eV | 0.62% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.357 | 9.233 | 26.543 | 90.00 | 90.00 | 90.00 | -1410.335 eV | 2.56% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.445 | 9.808 | 26.885 | 90.00 | 90.00 | 90.00 | -149803.888 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.601 | 9.916 | 26.746 | 90.00 | 90.00 | 90.00 | -1405.035 eV | 0.77% | 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.