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) | 18.629 | 9.556 | 18.257 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 18.360 | 9.441 | 17.974 | 90.00 | 90.00 | 90.00 | -2210.552 eV | 0.70% | Download CIF |
| MACE-OFF | Pca21 (29) | 17.959 | 9.693 | 17.659 | 90.00 | 90.00 | 90.00 | -220773.874 kJ/mol | 1.38% | Download CIF |
| UMA | Pca21 (29) | 18.562 | 9.592 | 18.099 | 90.00 | 90.00 | 90.00 | -2199.390 eV | 0.27% | Download CIF |
| GAFF+MACE | Pca21 (29) | 18.305 | 9.449 | 17.900 | 90.00 | 90.00 | 90.00 | -2210.739 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 18.017 | 9.612 | 17.790 | 90.00 | 90.00 | 90.00 | -220773.853 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA Best | Pca21 (29) | 18.556 | 9.541 | 18.135 | 90.00 | 90.00 | 90.00 | -2199.487 eV | 0.20% | 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.