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) | 7.093 | 9.926 | 7.347 | 90.00 | 119.02 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.175 | 9.554 | 7.381 | 90.00 | 118.46 | 90.00 | -298.548 eV | 0.95% | Download CIF |
| MACE-OFF | P21/c (14) | 6.938 | 9.959 | 7.189 | 90.00 | 118.11 | 90.00 | -46919.437 kJ/mol | 0.86% | Download CIF |
| UMA Best | P21/c (14) | 7.141 | 9.879 | 7.417 | 90.00 | 119.40 | 90.00 | -299.012 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.204 | 9.513 | 7.375 | 90.00 | 118.25 | 90.00 | -298.548 eV | 1.09% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.867 | 9.939 | 7.044 | 90.00 | 117.16 | 90.00 | -46919.433 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.063 | 9.800 | 7.046 | 90.00 | 117.94 | 90.00 | -299.009 eV | 1.07% | 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.