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 | P-1 (2) | 8.108 | 9.489 | 9.738 | 91.44 | 107.70 | 111.75 | - | - | Download CIF |
| MACE | P-1 (2) | 7.945 | 9.335 | 9.618 | 90.88 | 108.63 | 111.02 | -422.097 eV | 1.02% | Download CIF |
| MACE-OFF | P-1 (2) | 8.135 | 8.898 | 9.572 | 92.33 | 107.48 | 110.89 | -50856.902 kJ/mol | 1.56% | Download CIF |
| UMA Best | P-1 (2) | 8.090 | 9.368 | 9.711 | 91.44 | 108.19 | 111.50 | -419.784 eV | 0.36% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.950 | 9.043 | 9.664 | 91.35 | 108.68 | 108.55 | -422.105 eV | 1.63% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.157 | 8.725 | 9.581 | 92.81 | 107.50 | 110.00 | -50856.910 kJ/mol | 2.02% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.059 | 8.949 | 9.753 | 93.77 | 106.77 | 107.68 | -419.765 eV | 1.76% | 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.