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) | 11.431 | 10.459 | 11.094 | 90.00 | 96.46 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.919 | 10.146 | 11.217 | 90.00 | 92.82 | 90.00 | -853.874 eV | 1.77% | Download CIF |
| MACE-OFF Best | P21/c (14) | 11.268 | 10.223 | 11.049 | 90.00 | 96.31 | 90.00 | -127086.261 kJ/mol | 0.70% | Download CIF |
| UMA | P21/c (14) | 11.531 | 10.616 | 11.372 | 90.00 | 96.52 | 90.00 | -851.071 eV | 0.82% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.964 | 10.194 | 11.193 | 90.00 | 93.09 | 90.00 | -853.857 eV | 1.56% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.234 | 10.155 | 11.130 | 90.00 | 96.10 | 90.00 | -127086.267 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.473 | 10.664 | 11.317 | 90.00 | 97.17 | 90.00 | -851.002 eV | 0.79% | 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.