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) | 7.365 | 14.853 | 14.750 | 90.00 | 118.93 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.367 | 14.336 | 13.794 | 90.00 | 117.06 | 90.00 | -916.745 eV | 1.84% | Download CIF |
| MACE-OFF | P21/c (14) | 7.038 | 14.651 | 14.198 | 90.00 | 116.46 | 90.00 | -101532.650 kJ/mol | 1.82% | Download CIF |
| UMA Best | P21/c (14) | 7.216 | 14.724 | 14.596 | 90.00 | 118.23 | 90.00 | -913.851 eV | 0.72% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.353 | 14.340 | 13.769 | 90.00 | 116.88 | 90.00 | -916.746 eV | 1.90% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.974 | 14.652 | 14.569 | 90.00 | 118.25 | 90.00 | -101532.590 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.167 | 14.671 | 14.710 | 90.00 | 117.99 | 90.00 | -913.716 eV | 0.78% | 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.