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) | 15.627 | 6.990 | 15.980 | 90.00 | 117.78 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.166 | 7.088 | 15.308 | 90.00 | 116.62 | 90.00 | -974.745 eV | 1.53% | Download CIF |
| MACE-OFF | P21/c (14) | 15.198 | 6.740 | 15.699 | 90.00 | 119.00 | 90.00 | -125283.729 kJ/mol | 1.46% | Download CIF |
| UMA Best | P21/c (14) | 15.618 | 6.988 | 15.983 | 90.00 | 117.76 | 90.00 | -970.888 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.421 | 7.594 | 14.087 | 90.00 | 117.14 | 90.00 | -974.925 eV | 3.69% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.140 | 6.851 | 15.770 | 90.00 | 119.30 | 90.00 | -125283.702 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.596 | 7.135 | 15.903 | 90.00 | 118.89 | 90.00 | -970.705 eV | 0.56% | 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.