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) | 12.781 | 14.176 | 15.890 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pca21 (29) | 12.745 | 14.117 | 15.853 | 90.00 | 90.00 | 90.00 | -1926.765 eV | 0.15% | Download CIF |
| MACE-OFF | Pca21 (29) | 12.569 | 13.495 | 15.841 | 90.00 | 90.00 | 90.00 | -235720.589 kJ/mol | 1.13% | Download CIF |
| UMA | Pca21 (29) | 12.725 | 14.087 | 15.871 | 90.00 | 90.00 | 90.00 | -1918.735 eV | 0.20% | Download CIF |
| GAFF+MACE | Pca21 (29) | 12.540 | 14.120 | 15.910 | 90.00 | 90.00 | 90.00 | -1926.790 eV | 0.40% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 12.449 | 13.549 | 15.879 | 90.00 | 90.00 | 90.00 | -235720.580 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | Pca21 (29) | 12.000 | 14.582 | 16.099 | 90.00 | 90.00 | 90.00 | -1918.427 eV | 1.71% | 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.