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) | 7.526 | 13.430 | 11.641 | 90.00 | 97.40 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.524 | 13.307 | 11.545 | 90.00 | 96.88 | 90.00 | -809.585 eV | 0.34% | Download CIF |
| MACE-OFF | P21/c (14) | 7.294 | 13.293 | 11.339 | 90.00 | 98.51 | 90.00 | -79148.895 kJ/mol | 1.22% | Download CIF |
| UMA Best | P21/c (14) | 7.518 | 13.359 | 11.626 | 90.00 | 97.46 | 90.00 | -806.958 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.451 | 13.710 | 11.513 | 90.00 | 96.60 | 90.00 | -809.130 eV | 0.77% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.189 | 13.712 | 11.311 | 90.00 | 100.13 | 90.00 | -79148.730 kJ/mol | 1.82% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.476 | 13.588 | 11.504 | 90.00 | 98.95 | 90.00 | -806.837 eV | 0.65% | 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.