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) | 9.217 | 7.141 | 19.938 | 90.00 | 92.76 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.131 | 6.900 | 19.716 | 90.00 | 93.16 | 90.00 | -826.339 eV | 0.94% | Download CIF |
| MACE-OFF | P21/c (14) | 9.161 | 6.990 | 19.619 | 90.00 | 93.26 | 90.00 | -103043.803 kJ/mol | 0.77% | Download CIF |
| UMA Best | P21/c (14) | 9.159 | 7.142 | 19.873 | 90.00 | 92.78 | 90.00 | -820.923 eV | 0.16% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.247 | 6.924 | 19.327 | 90.00 | 92.02 | 90.00 | -826.287 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.129 | 6.961 | 19.380 | 90.00 | 92.78 | 90.00 | -103043.841 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.003 | 7.257 | 19.970 | 90.00 | 92.74 | 90.00 | -820.459 eV | 0.69% | 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.