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 | Pca21 (29) | 18.439 | 4.271 | 32.219 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 18.751 | 4.264 | 31.748 | 90.00 | 90.00 | 90.00 | -1707.899 eV | 0.55% | Download CIF |
| MACE-OFF | Pca21 (29) | 18.548 | 3.833 | 32.370 | 90.00 | 90.00 | 90.00 | -207181.761 kJ/mol | 1.89% | Download CIF |
| UMA Best | Pca21 (29) | 18.444 | 4.272 | 32.228 | 90.00 | 90.00 | 90.00 | -1701.982 eV | 0.01% | Download CIF |
| GAFF+MACE | Pca21 (29) | 19.877 | 4.007 | 31.778 | 90.00 | 90.00 | 90.00 | -1708.038 eV | 2.56% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 18.526 | 3.836 | 32.382 | 90.00 | 90.00 | 90.00 | -207181.758 kJ/mol | 1.86% | Download CIF |
| GAFF+UMA | Pca21 (29) | 18.408 | 4.154 | 32.232 | 90.00 | 90.00 | 90.00 | -1701.953 eV | 0.49% | 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.