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) | 7.777 | 7.337 | 8.647 | 90.00 | 99.41 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.489 | 7.117 | 8.507 | 90.00 | 99.56 | 90.00 | -324.881 eV | 1.40% | Download CIF |
| MACE-OFF | P21/m (11) | 7.681 | 6.159 | 8.836 | 90.00 | 101.39 | 90.00 | -38974.994 kJ/mol | 3.43% | Download CIF |
| UMA | P21 (4) | 7.687 | 7.143 | 8.583 | 90.00 | 99.07 | 90.00 | -324.035 eV | 0.79% | Download CIF |
| GAFF+MACE | P21 (4) | 7.496 | 7.052 | 8.515 | 90.00 | 99.64 | 90.00 | -324.879 eV | 1.52% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.583 | 6.860 | 8.453 | 90.00 | 98.37 | 90.00 | -39330.562 kJ/mol | 1.97% | Download CIF |
| GAFF+UMA Best | P21 (4) | 7.715 | 7.132 | 8.619 | 90.00 | 99.45 | 90.00 | -324.002 eV | 0.65% | 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.