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) | 8.243 | 24.879 | 12.952 | 90.00 | 109.05 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.131 | 24.460 | 12.699 | 90.00 | 107.58 | 90.00 | -1671.722 eV | 0.97% | Download CIF |
| MACE-OFF | P21/c (14) | 8.240 | 24.544 | 12.636 | 90.00 | 110.17 | 90.00 | -179117.174 kJ/mol | 0.74% | Download CIF |
| UMA Best | P21/c (14) | 8.246 | 24.894 | 12.955 | 90.00 | 109.06 | 90.00 | -1666.043 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.172 | 24.379 | 12.680 | 90.00 | 107.45 | 90.00 | -1671.651 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.221 | 24.556 | 12.649 | 90.00 | 110.97 | 90.00 | -179117.184 kJ/mol | 0.83% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.311 | 24.965 | 12.857 | 90.00 | 110.54 | 90.00 | -1665.873 eV | 0.46% | 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.