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) | 5.881 | 8.990 | 15.902 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.753 | 8.707 | 15.286 | 90.00 | 90.00 | 90.00 | -554.906 eV | 1.54% | Download CIF |
| MACE-OFF | P212121 (19) | 5.760 | 8.760 | 15.639 | 90.00 | 90.00 | 90.00 | -68507.410 kJ/mol | 1.05% | Download CIF |
| UMA Best | P212121 (19) | 5.835 | 8.938 | 15.846 | 90.00 | 90.00 | 90.00 | -553.053 eV | 0.29% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.658 | 8.904 | 15.187 | 90.00 | 90.00 | 90.00 | -554.874 eV | 1.54% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.698 | 8.887 | 15.542 | 90.00 | 90.00 | 90.00 | -68507.365 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.735 | 9.110 | 15.702 | 90.00 | 90.00 | 90.00 | -553.007 eV | 0.85% | 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.