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) | 26.334 | 4.596 | 9.570 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 26.030 | 4.559 | 9.480 | 90.00 | 90.00 | 90.00 | -751.225 eV | 0.48% | Download CIF |
| MACE-OFF | Pca21 (29) | 25.999 | 4.449 | 9.272 | 90.00 | 90.00 | 90.00 | -94740.805 kJ/mol | 1.27% | Download CIF |
| UMA Best | Pca21 (29) | 26.349 | 4.597 | 9.574 | 90.00 | 90.00 | 90.00 | -750.269 eV | 0.02% | Download CIF |
| GAFF+MACE | Pca21 (29) | 24.466 | 5.484 | 7.898 | 90.00 | 90.00 | 90.00 | -751.773 eV | 7.31% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 26.289 | 4.940 | 8.303 | 90.00 | 90.00 | 90.00 | -94740.839 kJ/mol | 3.48% | Download CIF |
| GAFF+UMA | Pca21 (29) | 26.669 | 4.913 | 8.836 | 90.00 | 90.00 | 90.00 | -750.227 eV | 2.64% | 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.