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) | 11.956 | 5.728 | 40.436 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 11.957 | 5.725 | 40.476 | 90.00 | 90.00 | 90.00 | -1884.270 eV | 0.03% | Download CIF |
| MACE-OFF | Pca21 (29) | 11.560 | 5.698 | 39.792 | 90.00 | 90.00 | 90.00 | -192409.015 kJ/mol | 0.91% | Download CIF |
| UMA Best | Pca21 (29) | 11.959 | 5.729 | 40.439 | 90.00 | 90.00 | 90.00 | -1876.642 eV | 0.01% | Download CIF |
| GAFF+MACE | Pca21 (29) | 11.955 | 5.560 | 41.591 | 90.00 | 90.00 | 90.00 | -1884.175 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 12.689 | 5.569 | 38.837 | 90.00 | 90.00 | 90.00 | -192408.041 kJ/mol | 2.14% | Download CIF |
| GAFF+UMA | Pca21 (29) | 12.663 | 5.696 | 40.038 | 90.00 | 90.00 | 90.00 | -1876.133 eV | 1.24% | 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.