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) | 6.139 | 16.268 | 11.686 | 90.00 | 118.84 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.033 | 16.219 | 11.533 | 90.00 | 119.17 | 90.00 | -732.020 eV | 0.59% | Download CIF |
| MACE-OFF | P21/c (14) | 5.813 | 15.829 | 11.074 | 90.00 | 118.08 | 90.00 | -62777.372 kJ/mol | 2.28% | Download CIF |
| UMA Best | P21/c (14) | 6.104 | 16.187 | 11.617 | 90.00 | 118.83 | 90.00 | -729.790 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.849 | 16.209 | 11.149 | 90.00 | 117.03 | 90.00 | -731.909 eV | 1.78% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.812 | 15.899 | 11.068 | 90.00 | 117.87 | 90.00 | -62777.326 kJ/mol | 2.24% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.075 | 16.182 | 11.534 | 90.00 | 117.76 | 90.00 | -729.762 eV | 0.58% | 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.