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) | 9.568 | 9.915 | 14.060 | 90.00 | 104.40 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.319 | 9.230 | 13.443 | 90.00 | 107.71 | 90.00 | -859.698 eV | 3.50% | Download CIF |
| MACE-OFF Best | P21/c (14) | 9.377 | 9.870 | 14.143 | 90.00 | 105.23 | 90.00 | -119913.169 kJ/mol | 0.58% | Download CIF |
| UMA | P21/c (14) | 9.691 | 10.024 | 14.211 | 90.00 | 105.27 | 90.00 | -852.326 eV | 0.66% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.328 | 12.481 | 11.727 | 90.00 | 98.52 | 90.00 | -861.119 eV | 9.78% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.437 | 10.843 | 14.238 | 90.00 | 100.04 | 90.00 | -119913.081 kJ/mol | 4.14% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.591 | 11.454 | 14.080 | 90.00 | 99.50 | 90.00 | -851.867 eV | 4.77% | 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.