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) | 14.890 | 8.802 | 12.247 | 90.00 | 108.05 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 14.890 | 8.802 | 12.247 | 90.00 | 108.05 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 14.901 | 8.724 | 11.864 | 90.00 | 107.79 | 90.00 | -144102.513 kJ/mol | 0.70% | Download CIF |
| UMA | P21/c (14) | 14.889 | 8.792 | 12.220 | 90.00 | 108.13 | 90.00 | -952.556 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.890 | 8.802 | 12.247 | 90.00 | 108.05 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.142 | 8.777 | 11.755 | 90.00 | 109.49 | 90.00 | -144102.807 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.225 | 8.863 | 12.255 | 90.00 | 110.14 | 90.00 | -952.404 eV | 0.69% | 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.