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) | 9.733 | 9.732 | 20.463 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pca21 (29) | 9.733 | 9.732 | 20.463 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | Pca21 (29) | 9.683 | 9.581 | 20.125 | 90.00 | 90.00 | 90.00 | -280501.939 kJ/mol | 0.62% | Download CIF |
| UMA | Pca21 (29) | 10.006 | 10.025 | 21.090 | 90.00 | 90.00 | 90.00 | -1004.741 eV | 1.48% | Download CIF |
| GAFF+MACE | Pca21 (29) | 9.733 | 9.732 | 20.463 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 9.493 | 9.577 | 20.278 | 90.00 | 90.00 | 90.00 | -280501.583 kJ/mol | 0.83% | Download CIF |
| GAFF+UMA | Pca21 (29) | 10.004 | 10.066 | 20.898 | 90.00 | 90.00 | 90.00 | -1004.458 eV | 1.39% | 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.