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) | 15.240 | 7.234 | 7.277 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 14.306 | 7.204 | 7.334 | 90.00 | 90.00 | 90.00 | -530.942 eV | 1.22% | Download CIF |
| MACE-OFF | Pca21 (29) | 15.114 | 7.124 | 7.117 | 90.00 | 90.00 | 90.00 | -72396.091 kJ/mol | 0.76% | Download CIF |
| UMA Best | Pca21 (29) | 15.236 | 7.234 | 7.280 | 90.00 | 90.00 | 90.00 | -528.298 eV | 0.01% | Download CIF |
| GAFF+MACE | Pca21 (29) | 14.211 | 7.212 | 7.373 | 90.00 | 90.00 | 90.00 | -530.942 eV | 1.39% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 14.707 | 7.257 | 7.110 | 90.00 | 90.00 | 90.00 | -72395.980 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | Pca21 (29) | 14.894 | 7.466 | 7.484 | 90.00 | 90.00 | 90.00 | -528.089 eV | 1.39% | 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.