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) | 7.670 | 15.533 | 7.953 | 90.00 | 99.26 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.955 | 17.532 | 7.446 | 90.00 | 92.49 | 90.00 | -591.830 eV | 5.39% | Download CIF |
| MACE-OFF | P21/c (14) | 7.531 | 15.341 | 8.080 | 90.00 | 101.26 | 90.00 | -80687.647 kJ/mol | 0.96% | Download CIF |
| UMA Best | P21/c (14) | 7.686 | 15.599 | 7.974 | 90.00 | 99.29 | 90.00 | -589.313 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.956 | 17.527 | 7.442 | 90.00 | 92.46 | 90.00 | -591.831 eV | 5.39% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.478 | 15.409 | 8.142 | 90.00 | 102.64 | 90.00 | -80687.653 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.637 | 15.757 | 8.076 | 90.00 | 101.75 | 90.00 | -589.285 eV | 0.80% | 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.