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) | 5.761 | 12.305 | 17.708 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.639 | 11.857 | 18.120 | 90.00 | 90.00 | 90.00 | -899.817 eV | 1.35% | Download CIF |
| MACE-OFF | P212121 (19) | 5.596 | 12.089 | 17.252 | 90.00 | 90.00 | 90.00 | -97957.804 kJ/mol | 1.20% | Download CIF |
| UMA Best | P212121 (19) | 5.764 | 12.311 | 17.696 | 90.00 | 90.00 | 90.00 | -895.868 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.627 | 11.815 | 18.249 | 90.00 | 90.00 | 90.00 | -899.828 eV | 1.56% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.638 | 11.923 | 17.415 | 90.00 | 90.00 | 90.00 | -97957.790 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.836 | 12.085 | 17.648 | 90.00 | 90.00 | 90.00 | -895.818 eV | 0.57% | 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.