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) | 6.661 | 10.469 | 12.006 | 88.13 | 81.08 | 88.63 | - | - | Download CIF |
| MACE | P-1 (2) | 6.789 | 10.269 | 11.917 | 84.70 | 82.00 | 87.25 | -586.089 eV | 1.29% | Download CIF |
| MACE-OFF | P-1 (2) | 6.417 | 9.999 | 11.836 | 88.33 | 80.57 | 88.97 | -70558.021 kJ/mol | 1.69% | Download CIF |
| UMA Best | P-1 (2) | 6.666 | 10.474 | 12.016 | 88.15 | 81.04 | 88.62 | -582.372 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.829 | 11.308 | 11.371 | 82.52 | 83.11 | 87.83 | -586.289 eV | 3.42% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.442 | 9.947 | 11.867 | 88.63 | 80.46 | 89.08 | -70558.018 kJ/mol | 1.72% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.771 | 10.435 | 11.823 | 89.30 | 79.82 | 88.55 | -582.357 eV | 0.82% | 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.