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) | 8.000 | 34.700 | 8.777 | 90.00 | 114.33 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.854 | 33.711 | 8.553 | 90.00 | 115.09 | 90.00 | -1525.993 eV | 1.27% | Download CIF |
| MACE-OFF | P21/c (14) | 7.906 | 34.460 | 8.477 | 90.00 | 114.64 | 90.00 | -174342.759 kJ/mol | 0.91% | Download CIF |
| UMA Best | P21/c (14) | 7.971 | 34.742 | 8.683 | 90.00 | 114.21 | 90.00 | -1516.905 eV | 0.27% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.792 | 33.848 | 8.324 | 90.00 | 113.41 | 90.00 | -1525.879 eV | 1.79% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.869 | 33.472 | 8.424 | 90.00 | 112.71 | 90.00 | -174343.136 kJ/mol | 1.68% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.951 | 34.055 | 8.638 | 90.00 | 112.17 | 90.00 | -1517.265 eV | 0.88% | 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.