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) | 6.718 | 12.358 | 13.990 | 90.00 | 114.48 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 6.703 | 12.350 | 13.981 | 90.00 | 114.48 | 90.00 | -742.208 eV | 0.06% | Download CIF |
| MACE-OFF | P21/c (14) | 6.384 | 9.909 | 12.126 | 90.00 | 113.93 | 90.00 | -59740.700 kJ/mol | 6.40% | Download CIF |
| UMA | P21/c (14) | 6.718 | 12.433 | 13.917 | 90.00 | 114.35 | 90.00 | -738.248 eV | 0.20% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.506 | 12.468 | 13.811 | 90.00 | 113.76 | 90.00 | -740.845 eV | 0.95% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.460 | 11.925 | 13.159 | 90.00 | 109.62 | 90.00 | -61058.362 kJ/mol | 2.66% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.730 | 12.484 | 13.836 | 90.00 | 113.75 | 90.00 | -738.153 eV | 0.45% | 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.