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) | 4.927 | 14.725 | 17.866 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.995 | 14.762 | 16.758 | 90.00 | 90.00 | 90.00 | -859.528 eV | 1.30% | Download CIF |
| MACE-OFF | P212121 (19) | 4.971 | 14.597 | 17.272 | 90.00 | 90.00 | 90.00 | -107610.958 kJ/mol | 0.84% | Download CIF |
| UMA Best | P212121 (19) | 4.862 | 14.794 | 17.795 | 90.00 | 90.00 | 90.00 | -857.667 eV | 0.37% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.073 | 14.747 | 16.529 | 90.00 | 90.00 | 90.00 | -859.453 eV | 1.76% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.006 | 14.547 | 17.113 | 90.00 | 90.00 | 90.00 | -107610.931 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.832 | 14.785 | 17.874 | 90.00 | 90.00 | 90.00 | -857.591 eV | 0.40% | 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.