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 | Pnma (62) | 7.507 | 6.161 | 14.788 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 7.116 | 6.479 | 15.625 | 90.00 | 90.00 | 90.00 | -426.014 eV | 2.67% | Download CIF |
| MACE-OFF | Pnma (62) | 7.366 | 5.884 | 14.647 | 90.00 | 90.00 | 90.00 | -64429.446 kJ/mol | 1.22% | Download CIF |
| UMA Best | Pnma (62) | 7.401 | 6.094 | 14.665 | 90.00 | 90.00 | 90.00 | -423.012 eV | 0.56% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.616 | 7.573 | 14.871 | 90.00 | 106.93 | 90.00 | -425.440 eV | 7.46% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.954 | 7.882 | 14.486 | 90.00 | 108.25 | 90.00 | -64429.384 kJ/mol | 10.13% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.175 | 7.466 | 15.195 | 90.00 | 110.06 | 90.00 | -422.977 eV | 8.80% | 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.