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) | 7.924 | 8.560 | 12.867 | 77.71 | 74.96 | 76.35 | - | - | Download CIF |
| MACE | P-1 (2) | 7.772 | 8.445 | 12.517 | 79.59 | 74.57 | 76.87 | -493.466 eV | 1.26% | Download CIF |
| MACE-OFF | P-1 (2) | 7.738 | 8.615 | 12.875 | 77.73 | 74.54 | 77.36 | -92205.310 kJ/mol | 0.64% | Download CIF |
| UMA Best | P-1 (2) | 7.961 | 8.598 | 12.955 | 77.81 | 74.92 | 76.31 | -488.343 eV | 0.28% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.650 | 7.883 | 12.937 | 79.75 | 75.05 | 80.36 | -493.283 eV | 2.55% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.937 | 8.024 | 13.082 | 74.57 | 80.50 | 81.49 | -92205.233 kJ/mol | 2.63% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.977 | 8.009 | 13.449 | 80.59 | 74.78 | 79.77 | -488.217 eV | 2.54% | 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.