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) | 15.913 | 5.230 | 24.878 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 15.441 | 5.143 | 24.276 | 90.00 | 90.00 | 90.00 | -1325.752 eV | 1.17% | Download CIF |
| MACE-OFF | Pca21 (29) | 15.825 | 5.048 | 24.217 | 90.00 | 90.00 | 90.00 | -161919.579 kJ/mol | 1.11% | Download CIF |
| UMA Best | Pca21 (29) | 15.921 | 5.230 | 24.881 | 90.00 | 90.00 | 90.00 | -1321.524 eV | 0.01% | Download CIF |
| GAFF+MACE | Pca21 (29) | 15.471 | 5.130 | 24.115 | 90.00 | 90.00 | 90.00 | -1325.783 eV | 1.29% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 15.895 | 5.027 | 24.224 | 90.00 | 90.00 | 90.00 | -161919.560 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | Pca21 (29) | 16.128 | 5.083 | 24.551 | 90.00 | 90.00 | 90.00 | -1321.506 eV | 0.91% | 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.