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 | P21/c (14) | 10.815 | 10.947 | 12.920 | 90.00 | 113.68 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.570 | 11.304 | 12.935 | 90.00 | 113.02 | 90.00 | -960.731 eV | 1.00% | Download CIF |
| MACE-OFF | P21/c (14) | 10.765 | 10.623 | 12.866 | 90.00 | 113.68 | 90.00 | -111608.362 kJ/mol | 0.64% | Download CIF |
| UMA Best | P21/c (14) | 10.792 | 10.955 | 12.886 | 90.00 | 113.62 | 90.00 | -958.612 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.557 | 11.325 | 12.828 | 90.00 | 113.85 | 90.00 | -960.577 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.850 | 10.666 | 12.876 | 90.00 | 115.01 | 90.00 | -111608.284 kJ/mol | 0.66% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.831 | 11.291 | 12.806 | 90.00 | 114.70 | 90.00 | -958.452 eV | 0.79% | 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.