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) | 23.184 | 4.422 | 14.328 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 22.975 | 4.398 | 14.478 | 90.00 | 90.00 | 90.00 | -1049.319 eV | 0.42% | Download CIF |
| MACE-OFF | Pca21 (29) | 23.206 | 4.326 | 14.181 | 90.00 | 90.00 | 90.00 | -124498.321 kJ/mol | 0.55% | Download CIF |
| UMA Best | Pca21 (29) | 23.242 | 4.434 | 14.378 | 90.00 | 90.00 | 90.00 | -1045.856 eV | 0.14% | Download CIF |
| GAFF+MACE | Pca21 (29) | 22.731 | 4.308 | 14.699 | 90.00 | 90.00 | 90.00 | -1049.255 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 23.042 | 4.265 | 14.513 | 90.00 | 90.00 | 90.00 | -124498.430 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | Pca21 (29) | 23.132 | 4.387 | 14.591 | 90.00 | 90.00 | 90.00 | -1045.726 eV | 0.48% | 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.