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) | 6.575 | 12.808 | 13.353 | 101.78 | 100.81 | 90.01 | - | - | Download CIF |
| MACE | P-1 (2) | 6.393 | 12.547 | 13.022 | 77.57 | 77.65 | 89.63 | -686.098 eV | 5.63% | Download CIF |
| MACE-OFF | P-1 (2) | 6.526 | 12.362 | 12.424 | 79.25 | 89.80 | 79.31 | -79008.792 kJ/mol | 5.96% | Download CIF |
| UMA Best | P-1 (2) | 6.515 | 12.727 | 13.281 | 78.23 | 78.88 | 89.73 | -684.357 eV | 4.58% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.643 | 11.703 | 13.242 | 78.99 | 89.19 | 77.38 | -686.064 eV | 6.10% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.515 | 12.024 | 12.967 | 77.57 | 88.95 | 81.20 | -79008.779 kJ/mol | 5.81% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.439 | 12.875 | 13.313 | 74.87 | 88.50 | 81.08 | -684.231 eV | 4.94% | 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.