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) | 4.826 | 6.449 | 46.105 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.834 | 6.382 | 45.893 | 90.00 | 90.00 | 90.00 | -975.186 eV | 0.28% | Download CIF |
| MACE-OFF | P212121 (19) | 4.907 | 6.527 | 42.458 | 90.00 | 90.00 | 90.00 | -113909.122 kJ/mol | 1.80% | Download CIF |
| UMA Best | P212121 (19) | 4.813 | 6.449 | 46.065 | 90.00 | 90.00 | 90.00 | -972.038 eV | 0.06% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.764 | 6.484 | 44.326 | 90.00 | 90.00 | 90.00 | -974.949 eV | 0.94% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.738 | 6.582 | 42.935 | 90.00 | 90.00 | 90.00 | -113908.929 kJ/mol | 1.79% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.768 | 6.513 | 45.429 | 90.00 | 90.00 | 90.00 | -971.568 eV | 0.61% | 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.