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) | 10.972 | 13.239 | 11.880 | 90.00 | 117.28 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.903 | 13.253 | 11.697 | 90.00 | 115.59 | 90.00 | -1051.063 eV | 0.54% | Download CIF |
| MACE-OFF | P21/c (14) | 10.886 | 13.099 | 11.731 | 90.00 | 118.65 | 90.00 | -110094.347 kJ/mol | 0.64% | Download CIF |
| UMA Best | P21/c (14) | 10.973 | 13.239 | 11.872 | 90.00 | 117.04 | 90.00 | -1045.689 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.050 | 13.223 | 11.608 | 90.00 | 115.82 | 90.00 | -1051.084 eV | 0.66% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.115 | 12.786 | 11.630 | 90.00 | 119.27 | 90.00 | -110094.387 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.376 | 12.903 | 11.845 | 90.00 | 118.37 | 90.00 | -1045.539 eV | 1.19% | 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.