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 | P-1 (2) | 9.636 | 9.762 | 23.710 | 87.91 | 82.49 | 64.63 | - | - | Download CIF |
| MACE Best | P-1 (2) | 9.636 | 9.762 | 23.710 | 87.91 | 82.49 | 64.63 | - | 0.00% | Download CIF |
| MACE-OFF | P-1 (2) | 9.480 | 9.658 | 23.239 | 88.70 | 82.52 | 64.02 | -169535.903 kJ/mol | 0.91% | Download CIF |
| UMA | P-1 (2) | 9.638 | 9.764 | 23.715 | 87.91 | 82.49 | 64.63 | -1292.748 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.636 | 9.762 | 23.710 | 87.91 | 82.49 | 64.63 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.574 | 9.934 | 22.732 | 88.96 | 80.35 | 63.30 | -169535.837 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.666 | 10.082 | 23.176 | 88.19 | 80.22 | 63.75 | -1292.546 eV | 1.29% | 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.