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) | 11.577 | 11.786 | 17.628 | 76.10 | 79.84 | 76.91 | - | - | Download CIF |
| MACE | P-1 (2) | 11.532 | 11.699 | 17.551 | 76.36 | 79.70 | 77.20 | -1586.354 eV | 0.32% | Download CIF |
| MACE-OFF | P-1 (2) | 11.372 | 11.525 | 17.375 | 75.78 | 79.55 | 77.07 | -158582.056 kJ/mol | 0.98% | Download CIF |
| UMA Best | P-1 (2) | 11.579 | 11.786 | 17.632 | 76.10 | 79.83 | 76.91 | -1579.131 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.484 | 11.631 | 17.415 | 79.11 | 77.96 | 78.52 | -1586.377 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 11.468 | 11.492 | 17.269 | 78.81 | 77.06 | 77.66 | -158582.023 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | P-1 (2) | 11.712 | 11.719 | 17.537 | 79.30 | 77.04 | 77.54 | -1578.994 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.