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) | 7.279 | 11.505 | 27.220 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 7.190 | 11.087 | 26.746 | 90.00 | 90.00 | 90.00 | -1501.129 eV | 1.10% | Download CIF |
| MACE-OFF | Pca21 (29) | 7.129 | 11.171 | 26.725 | 90.00 | 90.00 | 90.00 | -189477.160 kJ/mol | 1.13% | Download CIF |
| UMA Best | Pca21 (29) | 7.274 | 11.508 | 27.191 | 90.00 | 90.00 | 90.00 | -1497.595 eV | 0.03% | Download CIF |
| GAFF+MACE | Pca21 (29) | 6.691 | 11.530 | 26.590 | 90.00 | 90.00 | 90.00 | -1501.551 eV | 1.77% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 7.165 | 11.235 | 26.628 | 90.00 | 90.00 | 90.00 | -189477.101 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | Pca21 (29) | 7.243 | 11.411 | 26.942 | 90.00 | 90.00 | 90.00 | -1497.440 eV | 0.39% | 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.