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) | 10.414 | 10.596 | 18.168 | 105.31 | 94.61 | 107.79 | - | - | Download CIF |
| MACE | P-1 (2) | 10.666 | 10.746 | 17.921 | 96.89 | 103.45 | 110.21 | -1274.281 eV | 2.69% | Download CIF |
| MACE-OFF | P-1 (2) | 10.344 | 10.543 | 18.029 | 105.18 | 94.61 | 107.74 | -168438.822 kJ/mol | 0.34% | Download CIF |
| UMA Best | P-1 (2) | 10.464 | 10.649 | 18.170 | 105.33 | 94.79 | 107.82 | -1270.979 eV | 0.19% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.486 | 10.801 | 18.073 | 94.72 | 103.18 | 110.49 | -1274.425 eV | 2.55% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.228 | 10.474 | 18.025 | 73.19 | 77.98 | 73.79 | -168438.692 kJ/mol | 8.28% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.462 | 10.698 | 18.116 | 73.62 | 79.52 | 73.06 | -1270.721 eV | 7.83% | 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.