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) | 9.438 | 9.543 | 24.526 | 90.00 | 110.02 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.915 | 9.695 | 23.760 | 90.00 | 110.23 | 90.00 | -1359.670 eV | 1.73% | Download CIF |
| MACE-OFF | P21/c (14) | 9.210 | 9.449 | 24.033 | 90.00 | 109.13 | 90.00 | -148070.753 kJ/mol | 0.98% | Download CIF |
| UMA Best | P21/c (14) | 9.440 | 9.545 | 24.532 | 90.00 | 110.01 | 90.00 | -1353.702 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.913 | 9.684 | 23.785 | 90.00 | 110.20 | 90.00 | -1359.663 eV | 1.69% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.133 | 9.372 | 24.348 | 90.00 | 110.20 | 90.00 | -148070.746 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.316 | 9.478 | 24.705 | 90.00 | 110.78 | 90.00 | -1353.644 eV | 0.52% | 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.