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) | 5.281 | 13.939 | 11.912 | 90.00 | 107.25 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.899 | 14.359 | 11.453 | 90.00 | 105.19 | 90.00 | -557.380 eV | 2.54% | Download CIF |
| MACE-OFF | P21/c (14) | 5.242 | 13.792 | 11.533 | 90.00 | 109.90 | 90.00 | -60021.480 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21/c (14) | 5.245 | 13.852 | 11.837 | 90.00 | 107.25 | 90.00 | -555.176 eV | 0.32% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.830 | 14.416 | 11.471 | 90.00 | 104.66 | 90.00 | -557.388 eV | 2.85% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.154 | 13.913 | 11.468 | 90.00 | 109.52 | 90.00 | -60021.460 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.208 | 13.954 | 11.774 | 90.00 | 107.25 | 90.00 | -555.145 eV | 0.44% | 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.