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) | 12.192 | 13.445 | 13.579 | 90.00 | 95.56 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.013 | 13.230 | 13.351 | 90.00 | 96.37 | 90.00 | -1453.089 eV | 0.86% | Download CIF |
| MACE-OFF | P21/c (14) | 11.893 | 13.348 | 13.070 | 90.00 | 95.66 | 90.00 | -147873.694 kJ/mol | 1.16% | Download CIF |
| UMA Best | P21/c (14) | 12.117 | 13.504 | 13.432 | 90.00 | 95.63 | 90.00 | -1448.186 eV | 0.36% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.164 | 12.750 | 13.132 | 90.00 | 93.05 | 90.00 | -1452.530 eV | 1.68% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.016 | 12.629 | 13.526 | 90.00 | 92.63 | 90.00 | -147873.652 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.209 | 12.764 | 13.915 | 90.00 | 91.80 | 90.00 | -1447.945 eV | 1.63% | 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.