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) | 5.763 | 9.554 | 20.535 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.795 | 9.711 | 19.982 | 90.00 | 90.00 | 90.00 | -756.487 eV | 0.82% | Download CIF |
| MACE-OFF Best | P212121 (19) | 5.828 | 9.587 | 20.197 | 90.00 | 90.00 | 90.00 | -124535.451 kJ/mol | 0.52% | Download CIF |
| UMA | P212121 (19) | 5.814 | 9.666 | 20.794 | 90.00 | 90.00 | 90.00 | -752.644 eV | 0.56% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.801 | 9.652 | 20.207 | 90.00 | 90.00 | 90.00 | -756.535 eV | 0.55% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.835 | 9.675 | 20.734 | 90.00 | 90.00 | 90.00 | -124535.326 kJ/mol | 0.58% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.741 | 9.800 | 21.132 | 90.00 | 90.00 | 90.00 | -752.405 eV | 0.98% | 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.