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) | 11.171 | 7.348 | 19.291 | 90.00 | 122.40 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.223 | 7.178 | 18.521 | 90.00 | 122.71 | 90.00 | -897.134 eV | 1.16% | Download CIF |
| MACE-OFF | P21/c (14) | 11.112 | 7.244 | 19.010 | 90.00 | 123.85 | 90.00 | -115531.022 kJ/mol | 0.70% | Download CIF |
| UMA Best | P21/c (14) | 11.170 | 7.360 | 19.163 | 90.00 | 122.98 | 90.00 | -892.317 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.954 | 7.930 | 16.869 | 90.00 | 119.16 | 90.00 | -896.343 eV | 4.03% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.862 | 7.999 | 16.416 | 90.00 | 119.15 | 90.00 | -115530.889 kJ/mol | 4.72% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.145 | 8.116 | 17.208 | 90.00 | 118.49 | 90.00 | -891.907 eV | 3.94% | 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.