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) | 8.027 | 15.048 | 13.686 | 90.00 | 101.55 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.873 | 15.005 | 13.880 | 90.00 | 102.62 | 90.00 | -1118.118 eV | 0.70% | Download CIF |
| MACE-OFF | P21/c (14) | 7.908 | 15.022 | 13.608 | 90.00 | 100.82 | 90.00 | -148644.693 kJ/mol | 0.44% | Download CIF |
| UMA Best | P21/c (14) | 8.077 | 15.149 | 13.845 | 90.00 | 101.75 | 90.00 | -1114.341 eV | 0.43% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.926 | 14.956 | 13.878 | 90.00 | 103.23 | 90.00 | -1118.113 eV | 0.70% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.932 | 14.947 | 13.580 | 90.00 | 101.18 | 90.00 | -148644.695 kJ/mol | 0.47% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.174 | 15.006 | 13.899 | 90.00 | 103.00 | 90.00 | -1114.313 eV | 0.75% | 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.