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) | 13.289 | 8.173 | 16.588 | 90.00 | 92.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.911 | 8.042 | 16.089 | 90.00 | 91.74 | 90.00 | -1190.829 eV | 1.27% | Download CIF |
| MACE-OFF | P21/c (14) | 12.868 | 7.970 | 16.306 | 90.00 | 92.01 | 90.00 | -135357.750 kJ/mol | 1.23% | Download CIF |
| UMA Best | P21/c (14) | 13.153 | 8.141 | 16.500 | 90.00 | 92.18 | 90.00 | -1185.924 eV | 0.34% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.912 | 7.951 | 16.125 | 90.00 | 91.45 | 90.00 | -1190.835 eV | 1.44% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.903 | 7.860 | 16.406 | 90.00 | 92.87 | 90.00 | -135357.733 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.165 | 8.068 | 16.495 | 90.00 | 92.35 | 90.00 | -1185.862 eV | 0.50% | 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.