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) | 10.105 | 12.256 | 16.805 | 90.00 | 119.74 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.079 | 11.905 | 16.354 | 90.00 | 120.52 | 90.00 | -1265.292 eV | 1.04% | Download CIF |
| MACE-OFF | P21/c (14) | 9.982 | 11.929 | 16.457 | 90.00 | 119.54 | 90.00 | -133308.550 kJ/mol | 1.01% | Download CIF |
| UMA Best | P21/c (14) | 10.081 | 12.232 | 16.742 | 90.00 | 119.72 | 90.00 | -1259.028 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.099 | 11.863 | 16.350 | 90.00 | 120.61 | 90.00 | -1265.245 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.031 | 11.796 | 16.550 | 90.00 | 119.39 | 90.00 | -133308.530 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.137 | 11.994 | 16.889 | 90.00 | 119.98 | 90.00 | -1258.903 eV | 0.52% | 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.