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) | 13.670 | 9.921 | 19.315 | 90.00 | 132.14 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.584 | 9.903 | 19.374 | 90.00 | 132.86 | 90.00 | -1321.726 eV | 0.25% | Download CIF |
| MACE-OFF | P21/c (14) | 13.042 | 9.569 | 17.922 | 90.00 | 130.56 | 90.00 | -123126.473 kJ/mol | 2.71% | Download CIF |
| UMA Best | P21/c (14) | 13.666 | 9.919 | 19.315 | 90.00 | 132.16 | 90.00 | -1316.652 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.600 | 9.830 | 19.411 | 90.00 | 133.08 | 90.00 | -1321.821 eV | 0.41% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.689 | 9.686 | 19.125 | 90.00 | 132.49 | 90.00 | -125077.323 kJ/mol | 0.61% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.725 | 9.836 | 19.384 | 90.00 | 132.68 | 90.00 | -1316.549 eV | 0.32% | 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.