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) | 7.571 | 16.906 | 28.264 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.819 | 16.621 | 26.680 | 90.00 | 90.00 | 90.00 | -2495.573 eV | 1.76% | Download CIF |
| MACE-OFF | P212121 (19) | 7.448 | 16.736 | 27.693 | 90.00 | 90.00 | 90.00 | -250173.964 kJ/mol | 0.78% | Download CIF |
| UMA Best | P212121 (19) | 7.573 | 16.910 | 28.269 | 90.00 | 90.00 | 90.00 | -2482.120 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.812 | 16.621 | 26.787 | 90.00 | 90.00 | 90.00 | -2495.546 eV | 1.68% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.497 | 16.764 | 27.427 | 90.00 | 90.00 | 90.00 | -250173.953 kJ/mol | 0.80% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.638 | 17.051 | 27.750 | 90.00 | 90.00 | 90.00 | -2481.990 eV | 0.59% | 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.