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) | 5.903 | 15.050 | 14.388 | 90.00 | 95.38 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.913 | 14.830 | 14.800 | 90.00 | 98.19 | 90.00 | -865.538 eV | 1.01% | Download CIF |
| MACE-OFF | P21/c (14) | 5.796 | 14.927 | 14.037 | 90.00 | 94.65 | 90.00 | -99550.442 kJ/mol | 0.91% | Download CIF |
| UMA Best | P21/c (14) | 5.894 | 15.023 | 14.751 | 90.00 | 95.73 | 90.00 | -862.226 eV | 0.51% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.901 | 14.784 | 14.835 | 90.00 | 98.00 | 90.00 | -865.552 eV | 1.06% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.730 | 14.864 | 14.182 | 90.00 | 93.28 | 90.00 | -99550.441 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.732 | 15.031 | 15.217 | 90.00 | 93.11 | 90.00 | -862.199 eV | 1.67% | 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.