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) | 9.527 | 11.268 | 11.408 | 87.80 | 69.62 | 81.82 | - | - | Download CIF |
| MACE | P-1 (2) | 9.629 | 11.098 | 11.213 | 88.33 | 79.65 | 67.76 | -781.389 eV | 2.99% | Download CIF |
| MACE-OFF | P-1 (2) | 9.466 | 10.894 | 11.271 | 89.61 | 69.15 | 84.16 | -83206.257 kJ/mol | 1.29% | Download CIF |
| UMA Best | P-1 (2) | 9.532 | 11.270 | 11.415 | 87.82 | 69.63 | 81.81 | -778.371 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.666 | 11.073 | 11.155 | 88.91 | 79.39 | 68.00 | -781.423 eV | 3.19% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.483 | 10.826 | 11.346 | 89.79 | 69.23 | 83.88 | -83206.257 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.505 | 11.096 | 11.532 | 88.17 | 69.89 | 80.68 | -778.357 eV | 0.64% | 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.