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) | 5.923 | 8.886 | 11.782 | 85.69 | 83.50 | 84.02 | - | - | Download CIF |
| MACE | P-1 (2) | 5.749 | 8.945 | 11.540 | 86.09 | 84.33 | 83.19 | -425.285 eV | 1.13% | Download CIF |
| MACE-OFF | P-1 (2) | 5.844 | 8.732 | 11.542 | 85.73 | 83.51 | 83.36 | -53609.531 kJ/mol | 0.92% | Download CIF |
| UMA Best | P-1 (2) | 5.924 | 8.894 | 11.792 | 85.76 | 83.55 | 84.03 | -423.721 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.909 | 7.471 | 11.878 | 94.59 | 100.83 | 100.27 | -425.026 eV | 9.50% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.708 | 7.525 | 11.605 | 96.03 | 97.11 | 99.45 | -53609.548 kJ/mol | 8.66% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.913 | 7.745 | 11.803 | 95.28 | 96.96 | 102.82 | -423.568 eV | 8.83% | 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.