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) | 12.086 | 11.875 | 11.262 | 90.00 | 103.02 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.965 | 11.777 | 11.202 | 90.00 | 103.13 | 90.00 | -1068.022 eV | 0.40% | Download CIF |
| MACE-OFF | P21/c (14) | 11.996 | 11.646 | 11.015 | 90.00 | 102.79 | 90.00 | -110669.166 kJ/mol | 0.83% | Download CIF |
| UMA Best | P21/c (14) | 12.089 | 11.876 | 11.264 | 90.00 | 103.01 | 90.00 | -1062.192 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.865 | 11.689 | 11.192 | 90.00 | 102.83 | 90.00 | -1068.000 eV | 0.69% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.941 | 11.687 | 10.942 | 90.00 | 102.19 | 90.00 | -110669.175 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.028 | 11.827 | 11.186 | 90.00 | 101.94 | 90.00 | -1062.112 eV | 0.36% | 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.