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 (4) | 6.469 | 16.108 | 14.206 | 90.00 | 99.12 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.099 | 15.726 | 13.762 | 90.00 | 96.74 | 90.00 | -996.544 eV | 2.09% | Download CIF |
| MACE-OFF | P21 (4) | 6.249 | 15.689 | 13.804 | 90.00 | 98.61 | 90.00 | -99220.884 kJ/mol | 1.52% | Download CIF |
| UMA Best | P21 (4) | 6.367 | 15.973 | 14.192 | 90.00 | 98.61 | 90.00 | -991.595 eV | 0.47% | Download CIF |
| GAFF+MACE | P21 (4) | 6.183 | 15.866 | 13.863 | 90.00 | 97.03 | 90.00 | -996.318 eV | 1.58% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.201 | 15.756 | 13.927 | 90.00 | 97.62 | 90.00 | -99220.859 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | P21 (4) | 6.319 | 16.026 | 14.033 | 90.00 | 97.66 | 90.00 | -991.581 eV | 0.81% | 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.