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) | 13.646 | 7.790 | 19.501 | 90.00 | 130.14 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.837 | 7.863 | 18.901 | 90.00 | 128.76 | 90.00 | -1064.256 eV | 1.79% | Download CIF |
| MACE-OFF | P21/c (14) | 13.676 | 7.276 | 19.281 | 90.00 | 129.98 | 90.00 | -148809.694 kJ/mol | 1.34% | Download CIF |
| UMA Best | P21/c (14) | 13.584 | 7.750 | 19.364 | 90.00 | 129.95 | 90.00 | -1058.572 eV | 0.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.855 | 7.964 | 19.137 | 90.00 | 126.25 | 90.00 | -1064.938 eV | 3.23% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.631 | 7.451 | 19.228 | 90.00 | 130.21 | 90.00 | -148810.835 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.599 | 7.763 | 19.300 | 90.00 | 129.89 | 90.00 | -1059.263 eV | 0.31% | 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.