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) | 21.172 | 5.692 | 7.632 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pca21 (29) | 20.820 | 5.647 | 7.595 | 90.00 | 90.00 | 90.00 | -642.924 eV | 0.49% | Download CIF |
| MACE-OFF | Pca21 (29) | 21.015 | 5.615 | 7.460 | 90.00 | 90.00 | 90.00 | -97535.211 kJ/mol | 0.73% | Download CIF |
| UMA | Pca21 (29) | 21.324 | 5.770 | 7.752 | 90.00 | 90.00 | 90.00 | -638.285 eV | 0.61% | Download CIF |
| GAFF+MACE | Pca21 (29) | 20.744 | 5.441 | 7.805 | 90.00 | 90.00 | 90.00 | -642.914 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 21.091 | 5.530 | 7.538 | 90.00 | 90.00 | 90.00 | -97535.214 kJ/mol | 0.75% | Download CIF |
| GAFF+UMA | Pca21 (29) | 21.298 | 5.643 | 7.982 | 90.00 | 90.00 | 90.00 | -638.272 eV | 1.01% | 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.