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) | 8.273 | 8.528 | 13.132 | 71.66 | 87.78 | 75.99 | - | - | Download CIF |
| MACE | P-1 (2) | 7.994 | 8.399 | 12.486 | 72.41 | 89.36 | 78.53 | -583.347 eV | 2.08% | Download CIF |
| MACE-OFF | P-1 (2) | 8.064 | 8.086 | 12.882 | 72.40 | 82.66 | 75.96 | -63582.280 kJ/mol | 2.15% | Download CIF |
| UMA Best | P-1 (2) | 8.237 | 8.479 | 13.088 | 71.65 | 87.92 | 75.94 | -579.684 eV | 0.24% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.962 | 8.496 | 12.383 | 107.59 | 90.52 | 100.42 | -583.369 eV | 7.48% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.042 | 8.095 | 12.916 | 82.79 | 72.55 | 76.02 | -63582.287 kJ/mol | 4.03% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.265 | 8.297 | 13.172 | 71.85 | 83.12 | 75.68 | -579.665 eV | 0.99% | 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.