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 | P43212 (96) | 7.091 | 7.091 | 34.097 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P43212 (96) | 6.936 | 6.936 | 35.011 | 90.00 | 90.00 | 90.00 | -1048.019 eV | 1.18% | Download CIF |
| MACE-OFF | P43212 (96) | 7.115 | 7.115 | 33.808 | 90.00 | 90.00 | 90.00 | -207996.469 kJ/mol | 0.25% | Download CIF |
| UMA | P43212 (96) | 7.168 | 7.168 | 34.267 | 90.00 | 90.00 | 90.00 | -1042.246 eV | 0.44% | Download CIF |
| GAFF+MACE | P43212 (96) | 6.892 | 6.892 | 35.243 | 90.00 | 90.00 | 90.00 | -1047.995 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF Best | P212121 (19) | 7.104 | 7.104 | 33.866 | 90.00 | 90.00 | 90.00 | -207996.537 kJ/mol | 0.17% | Download CIF |
| GAFF+UMA | P43212 (96) | 7.127 | 7.127 | 34.619 | 90.00 | 90.00 | 90.00 | -1042.184 eV | 0.42% | 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.