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) | 7.617 | 9.911 | 18.945 | 90.00 | 108.09 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.392 | 9.834 | 17.974 | 90.00 | 108.33 | 90.00 | -961.257 eV | 1.50% | Download CIF |
| MACE-OFF | P21/c (14) | 7.529 | 9.792 | 18.184 | 90.00 | 108.52 | 90.00 | -98219.578 kJ/mol | 1.10% | Download CIF |
| UMA Best | P21/c (14) | 7.504 | 9.883 | 18.763 | 90.00 | 108.81 | 90.00 | -956.490 eV | 0.52% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.578 | 9.868 | 17.584 | 90.00 | 109.21 | 90.00 | -961.237 eV | 1.46% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.564 | 9.880 | 17.944 | 90.00 | 108.91 | 90.00 | -98219.575 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.574 | 10.135 | 18.347 | 90.00 | 109.35 | 90.00 | -956.400 eV | 1.11% | 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.