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) | 10.005 | 6.163 | 20.105 | 90.00 | 97.58 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.652 | 6.273 | 20.029 | 90.00 | 99.58 | 90.00 | -864.011 eV | 1.13% | Download CIF |
| MACE-OFF | P21/c (14) | 9.392 | 6.360 | 20.029 | 90.00 | 95.41 | 90.00 | -113952.464 kJ/mol | 1.82% | Download CIF |
| UMA Best | P21/c (14) | 10.067 | 6.197 | 20.254 | 90.00 | 97.95 | 90.00 | -860.132 eV | 0.35% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.659 | 6.256 | 20.122 | 90.00 | 99.97 | 90.00 | -864.010 eV | 1.06% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.435 | 6.308 | 20.068 | 90.00 | 96.03 | 90.00 | -113952.455 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.913 | 6.155 | 20.829 | 90.00 | 100.29 | 90.00 | -860.038 eV | 1.03% | 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.