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) | 12.708 | 8.045 | 20.297 | 90.00 | 119.05 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.437 | 7.951 | 19.829 | 90.00 | 118.65 | 90.00 | -1190.192 eV | 0.97% | Download CIF |
| MACE-OFF | P21/c (14) | 12.397 | 7.696 | 19.698 | 90.00 | 119.49 | 90.00 | -124411.964 kJ/mol | 1.66% | Download CIF |
| UMA Best | P21/c (14) | 12.719 | 8.046 | 20.307 | 90.00 | 119.08 | 90.00 | -1184.918 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.141 | 7.947 | 20.314 | 90.00 | 118.63 | 90.00 | -1190.137 eV | 1.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.229 | 7.572 | 20.345 | 90.00 | 118.99 | 90.00 | -124411.862 kJ/mol | 1.65% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.357 | 7.858 | 20.759 | 90.00 | 119.14 | 90.00 | -1184.794 eV | 1.23% | 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.