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) | 8.093 | 13.179 | 11.412 | 90.00 | 91.43 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.975 | 13.079 | 11.124 | 90.00 | 90.35 | 90.00 | -805.115 eV | 0.89% | Download CIF |
| MACE-OFF | P21/c (14) | 7.899 | 13.066 | 10.970 | 90.00 | 93.83 | 90.00 | -97560.901 kJ/mol | 1.41% | Download CIF |
| UMA Best | P21/c (14) | 8.090 | 13.239 | 11.345 | 90.00 | 92.27 | 90.00 | -801.509 eV | 0.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.002 | 13.116 | 10.936 | 90.00 | 91.28 | 90.00 | -805.109 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.923 | 13.163 | 10.880 | 90.00 | 93.75 | 90.00 | -97560.892 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.093 | 13.393 | 11.216 | 90.00 | 91.62 | 90.00 | -801.416 eV | 0.58% | 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.