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) | 10.812 | 16.464 | 15.927 | 90.00 | 123.80 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.664 | 16.295 | 15.837 | 90.00 | 123.77 | 90.00 | -1602.906 eV | 0.50% | Download CIF |
| MACE-OFF | P21/c (14) | 10.797 | 13.670 | 14.946 | 90.00 | 124.99 | 90.00 | -162689.717 kJ/mol | 3.99% | Download CIF |
| UMA Best | P21/c (14) | 10.750 | 16.398 | 15.847 | 90.00 | 123.69 | 90.00 | -1595.864 eV | 0.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.668 | 16.242 | 15.907 | 90.00 | 124.33 | 90.00 | -1602.841 eV | 0.52% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.548 | 16.258 | 15.589 | 90.00 | 123.32 | 90.00 | -164481.651 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.699 | 16.372 | 15.741 | 90.00 | 123.48 | 90.00 | -1595.696 eV | 0.49% | 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.