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) | 13.864 | 5.890 | 17.049 | 90.00 | 99.82 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.847 | 5.924 | 16.758 | 90.00 | 99.26 | 90.00 | -942.925 eV | 0.45% | Download CIF |
| MACE-OFF | P21/c (14) | 13.487 | 5.778 | 16.520 | 90.00 | 100.06 | 90.00 | -87713.113 kJ/mol | 1.31% | Download CIF |
| UMA Best | P21/c (14) | 13.866 | 5.893 | 17.053 | 90.00 | 99.82 | 90.00 | -939.699 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.916 | 5.849 | 16.884 | 90.00 | 96.49 | 90.00 | -942.747 eV | 0.65% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.657 | 5.756 | 16.882 | 90.00 | 97.33 | 90.00 | -87712.797 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.028 | 5.854 | 17.191 | 90.00 | 97.23 | 90.00 | -939.556 eV | 0.68% | 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.