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) | 7.625 | 7.800 | 8.354 | 80.95 | 89.99 | 76.54 | - | - | Download CIF |
| MACE | P-1 (2) | 7.743 | 8.021 | 8.112 | 93.14 | 104.35 | 99.91 | -297.006 eV | 5.83% | Download CIF |
| MACE-OFF | P-1 (2) | 7.524 | 7.631 | 8.365 | 98.95 | 90.54 | 103.94 | -53255.705 kJ/mol | 4.86% | Download CIF |
| UMA Best | P-1 (2) | 7.784 | 7.927 | 8.483 | 80.70 | 89.86 | 75.52 | -296.749 eV | 1.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.705 | 7.879 | 8.295 | 107.14 | 98.94 | 99.37 | -297.134 eV | 5.83% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.602 | 8.007 | 8.173 | 101.51 | 105.93 | 96.70 | -53255.567 kJ/mol | 6.10% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.019 | 8.071 | 8.475 | 100.08 | 108.45 | 96.44 | -296.742 eV | 7.01% | 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.