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) | 5.433 | 13.695 | 12.356 | 90.00 | 93.88 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 5.433 | 13.695 | 12.356 | 90.00 | 93.88 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 5.334 | 13.980 | 12.610 | 90.00 | 93.78 | 90.00 | -115726.038 kJ/mol | 1.00% | Download CIF |
| UMA | P21/c (14) | 5.588 | 14.026 | 12.600 | 90.00 | 94.07 | 90.00 | -538.665 eV | 1.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.433 | 13.695 | 12.356 | 90.00 | 93.88 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.297 | 14.260 | 12.458 | 90.00 | 93.48 | 90.00 | -115726.029 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.478 | 14.893 | 12.270 | 90.00 | 92.04 | 90.00 | -538.625 eV | 1.88% | 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.