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) | 6.707 | 8.825 | 18.619 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.762 | 8.816 | 18.001 | 90.00 | 90.00 | 90.00 | -651.562 eV | 0.71% | Download CIF |
| MACE-OFF | P212121 (19) | 6.639 | 9.159 | 17.822 | 90.00 | 90.00 | 90.00 | -146316.648 kJ/mol | 1.51% | Download CIF |
| UMA | P212121 (19) | 6.803 | 8.988 | 18.866 | 90.00 | 90.00 | 90.00 | -651.021 eV | 0.77% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.791 | 8.814 | 17.942 | 90.00 | 90.00 | 90.00 | -651.560 eV | 0.83% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.665 | 9.130 | 17.834 | 90.00 | 90.00 | 90.00 | -146316.644 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA Best | P212121 (19) | 6.797 | 8.824 | 19.126 | 90.00 | 90.00 | 90.00 | -650.960 eV | 0.68% | 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.