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) | 15.349 | 5.260 | 8.704 | 90.00 | 103.86 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.824 | 5.161 | 8.527 | 90.00 | 103.60 | 90.00 | -447.342 eV | 1.24% | Download CIF |
| MACE-OFF | P21/c (14) | 15.041 | 5.122 | 8.658 | 90.00 | 103.68 | 90.00 | -47813.569 kJ/mol | 0.87% | Download CIF |
| UMA Best | P21/c (14) | 15.359 | 5.262 | 8.712 | 90.00 | 103.87 | 90.00 | -445.227 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.246 | 5.174 | 8.664 | 90.00 | 100.46 | 90.00 | -447.367 eV | 1.86% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.740 | 5.088 | 8.817 | 90.00 | 102.04 | 90.00 | -47813.539 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.866 | 5.156 | 9.043 | 90.00 | 102.46 | 90.00 | -445.198 eV | 1.63% | 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.