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) | 16.747 | 4.179 | 21.916 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 16.072 | 4.164 | 21.547 | 90.00 | 90.00 | 90.00 | -1056.220 eV | 1.01% | Download CIF |
| MACE-OFF | Pca21 (29) | 16.540 | 4.054 | 21.712 | 90.00 | 90.00 | 90.00 | -120454.858 kJ/mol | 0.86% | Download CIF |
| UMA Best | Pca21 (29) | 16.766 | 4.179 | 21.923 | 90.00 | 90.00 | 90.00 | -1051.888 eV | 0.02% | Download CIF |
| GAFF+MACE | Pca21 (29) | 16.298 | 4.095 | 21.689 | 90.00 | 90.00 | 90.00 | -1056.092 eV | 0.96% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 17.029 | 3.990 | 21.410 | 90.00 | 90.00 | 90.00 | -120454.715 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | Pca21 (29) | 17.232 | 4.109 | 21.595 | 90.00 | 90.00 | 90.00 | -1051.783 eV | 1.01% | 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.