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) | 10.122 | 9.335 | 13.797 | 90.00 | 106.84 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.078 | 9.237 | 13.775 | 90.00 | 107.51 | 90.00 | -870.055 eV | 0.33% | Download CIF |
| MACE-OFF | P21/c (14) | 10.017 | 9.322 | 13.678 | 90.00 | 106.80 | 90.00 | -109908.227 kJ/mol | 0.34% | Download CIF |
| UMA Best | P21/c (14) | 10.138 | 9.348 | 13.799 | 90.00 | 106.82 | 90.00 | -867.828 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.085 | 9.306 | 13.612 | 90.00 | 106.00 | 90.00 | -870.013 eV | 0.41% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.020 | 9.253 | 13.572 | 90.00 | 106.01 | 90.00 | -109908.285 kJ/mol | 0.66% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.166 | 9.320 | 13.771 | 90.00 | 105.68 | 90.00 | -867.724 eV | 0.24% | 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.