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) | 6.007 | 8.696 | 11.953 | 77.82 | 75.56 | 89.69 | - | - | Download CIF |
| MACE | P-1 (2) | 5.955 | 8.303 | 11.675 | 80.58 | 76.83 | 89.61 | -405.039 eV | 1.67% | Download CIF |
| MACE-OFF | P-1 (2) | 6.028 | 8.485 | 11.468 | 79.70 | 76.45 | 88.62 | -52672.684 kJ/mol | 1.49% | Download CIF |
| UMA Best | P-1 (2) | 6.037 | 8.717 | 11.995 | 77.79 | 75.49 | 89.67 | -402.294 eV | 0.19% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.006 | 8.394 | 11.317 | 97.51 | 101.74 | 91.81 | -405.028 eV | 5.91% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.085 | 8.337 | 11.374 | 81.06 | 77.45 | 89.23 | -52672.739 kJ/mol | 2.23% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.075 | 8.721 | 11.867 | 100.08 | 104.42 | 90.88 | -402.262 eV | 5.20% | 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.