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) | 4.921 | 12.812 | 32.265 | 96.86 | 91.99 | 90.27 | - | - | Download CIF |
| MACE | P-1 (2) | 4.939 | 12.330 | 32.768 | 98.43 | 93.00 | 90.32 | -1354.091 eV | 1.19% | Download CIF |
| MACE-OFF | P-1 (2) | 4.866 | 12.250 | 31.507 | 96.78 | 91.68 | 92.87 | -139443.991 kJ/mol | 1.58% | Download CIF |
| UMA Best | P-1 (2) | 4.937 | 12.647 | 32.347 | 97.09 | 92.01 | 90.93 | -1350.585 eV | 0.40% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.927 | 12.864 | 31.523 | 99.69 | 91.15 | 90.63 | -1353.641 eV | 0.84% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.829 | 12.698 | 31.356 | 99.71 | 90.38 | 92.90 | -139443.620 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.924 | 12.934 | 31.428 | 100.10 | 90.73 | 92.15 | -1350.179 eV | 1.19% | 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.