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) | 26.579 | 3.946 | 10.756 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 25.846 | 3.815 | 10.691 | 90.00 | 90.00 | 90.00 | -762.382 eV | 1.11% | Download CIF |
| MACE-OFF | Pca21 (29) | 26.970 | 3.787 | 10.077 | 90.00 | 90.00 | 90.00 | -91115.516 kJ/mol | 1.97% | Download CIF |
| UMA Best | Pca21 (29) | 26.593 | 3.946 | 10.758 | 90.00 | 90.00 | 90.00 | -758.245 eV | 0.01% | Download CIF |
| GAFF+MACE | Pca21 (29) | 25.490 | 3.795 | 10.834 | 90.00 | 90.00 | 90.00 | -762.327 eV | 1.44% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 26.032 | 3.765 | 10.566 | 90.00 | 90.00 | 90.00 | -91115.400 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | Pca21 (29) | 25.960 | 3.850 | 10.810 | 90.00 | 90.00 | 90.00 | -758.247 eV | 0.88% | 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.