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) | 11.544 | 18.172 | 9.560 | 90.00 | 105.80 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.672 | 17.667 | 9.577 | 90.00 | 107.18 | 90.00 | -1304.122 eV | 0.81% | Download CIF |
| MACE-OFF | P21/c (14) | 11.502 | 17.870 | 9.355 | 90.00 | 105.10 | 90.00 | -157747.881 kJ/mol | 0.76% | Download CIF |
| UMA Best | P21/c (14) | 11.548 | 18.177 | 9.563 | 90.00 | 105.79 | 90.00 | -1298.894 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.610 | 17.734 | 9.509 | 90.00 | 106.38 | 90.00 | -1304.039 eV | 0.64% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.359 | 18.097 | 9.345 | 90.00 | 104.30 | 90.00 | -157747.748 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.410 | 18.565 | 9.459 | 90.00 | 104.80 | 90.00 | -1298.753 eV | 0.82% | 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.