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) | 5.950 | 10.296 | 12.006 | 69.74 | 79.86 | 73.91 | - | - | Download CIF |
| MACE | P-1 (2) | 6.252 | 10.247 | 11.332 | 65.89 | 75.01 | 74.70 | -439.840 eV | 2.74% | Download CIF |
| MACE-OFF | P-1 (2) | 5.443 | 10.302 | 11.703 | 71.89 | 89.77 | 76.82 | -57075.687 kJ/mol | 3.24% | Download CIF |
| UMA | P-1 (2) | 5.914 | 10.344 | 11.946 | 70.14 | 79.52 | 74.63 | -439.260 eV | 0.40% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.230 | 10.304 | 11.390 | 64.91 | 75.25 | 74.04 | -439.849 eV | 2.54% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.949 | 9.855 | 11.529 | 102.37 | 102.91 | 107.04 | -57499.357 kJ/mol | 9.60% | Download CIF |
| GAFF+UMA Best | P-1 (2) | 5.975 | 10.357 | 11.930 | 69.32 | 79.34 | 73.63 | -439.348 eV | 0.39% | 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.