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) | 8.925 | 17.248 | 13.577 | 90.00 | 95.17 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.194 | 17.200 | 14.792 | 90.00 | 94.60 | 90.00 | -1381.896 eV | 2.96% | Download CIF |
| MACE-OFF | P21/c (14) | 8.811 | 16.975 | 13.004 | 90.00 | 95.08 | 90.00 | -147637.125 kJ/mol | 1.19% | Download CIF |
| UMA Best | P21/c (14) | 8.825 | 17.173 | 13.496 | 90.00 | 95.50 | 90.00 | -1377.881 eV | 0.39% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.964 | 16.806 | 13.470 | 90.00 | 96.29 | 90.00 | -1381.196 eV | 0.74% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.830 | 16.859 | 12.897 | 90.00 | 95.46 | 90.00 | -147637.184 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.906 | 17.075 | 13.303 | 90.00 | 95.97 | 90.00 | -1377.721 eV | 0.61% | 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.