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 | P212121 (19) | 7.902 | 15.018 | 27.849 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.834 | 14.321 | 27.154 | 90.00 | 90.00 | 90.00 | -2075.760 eV | 1.33% | Download CIF |
| MACE-OFF | P212121 (19) | 7.693 | 14.846 | 27.329 | 90.00 | 90.00 | 90.00 | -277024.737 kJ/mol | 0.94% | Download CIF |
| UMA Best | P212121 (19) | 7.904 | 15.021 | 27.853 | 90.00 | 90.00 | 90.00 | -2071.237 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.790 | 14.211 | 27.401 | 90.00 | 90.00 | 90.00 | -2075.953 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.668 | 14.799 | 27.322 | 90.00 | 90.00 | 90.00 | -277024.632 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.930 | 14.912 | 27.883 | 90.00 | 90.00 | 90.00 | -2070.898 eV | 0.20% | 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.