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) | 5.790 | 10.398 | 11.789 | 90.00 | 114.20 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.664 | 9.453 | 10.930 | 90.00 | 111.09 | 90.00 | -404.182 eV | 3.38% | Download CIF |
| MACE-OFF | P21/c (14) | 5.681 | 9.961 | 11.451 | 90.00 | 112.96 | 90.00 | -43694.420 kJ/mol | 1.61% | Download CIF |
| UMA Best | P21/c (14) | 5.795 | 10.406 | 11.794 | 90.00 | 114.10 | 90.00 | -401.949 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.847 | 9.358 | 10.547 | 90.00 | 107.20 | 90.00 | -404.268 eV | 4.23% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.582 | 9.984 | 11.154 | 90.00 | 109.38 | 90.00 | -43694.386 kJ/mol | 2.61% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.684 | 10.182 | 11.349 | 90.00 | 109.74 | 90.00 | -401.908 eV | 1.69% | 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.