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) | 12.965 | 23.525 | 28.078 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 12.589 | 23.048 | 30.161 | 90.00 | 90.00 | 90.00 | -1419.447 eV | 2.06% | Download CIF |
| MACE-OFF Best | Pca21 (29) | 12.967 | 23.449 | 28.176 | 90.00 | 90.00 | 90.00 | -152351.110 kJ/mol | 0.11% | Download CIF |
| UMA | Pca21 (29) | 13.105 | 22.860 | 28.547 | 90.00 | 90.00 | 90.00 | -1416.042 eV | 0.93% | Download CIF |
| GAFF+MACE | Pca21 (29) | 12.472 | 23.348 | 27.921 | 90.00 | 90.00 | 90.00 | -1427.724 eV | 0.85% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 12.226 | 23.615 | 28.223 | 90.00 | 90.00 | 90.00 | -152355.985 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | Pca21 (29) | 12.808 | 23.461 | 28.118 | 90.00 | 90.00 | 90.00 | -1422.661 eV | 0.27% | 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.