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) | 24.159 | 4.033 | 10.658 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 23.917 | 3.997 | 10.331 | 90.00 | 90.00 | 90.00 | -709.476 eV | 0.83% | Download CIF |
| MACE-OFF | Pca21 (29) | 23.454 | 3.853 | 10.539 | 90.00 | 90.00 | 90.00 | -80650.267 kJ/mol | 1.42% | Download CIF |
| UMA Best | Pca21 (29) | 23.947 | 4.002 | 10.565 | 90.00 | 90.00 | 90.00 | -707.464 eV | 0.42% | Download CIF |
| GAFF+MACE | Pca21 (29) | 24.117 | 3.973 | 10.307 | 90.00 | 90.00 | 90.00 | -709.467 eV | 0.83% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 23.710 | 3.783 | 10.684 | 90.00 | 90.00 | 90.00 | -80650.172 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | Pca21 (29) | 24.085 | 3.935 | 10.799 | 90.00 | 90.00 | 90.00 | -707.213 eV | 0.68% | 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.