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 | P212121 (19) | 6.663 | 6.972 | 11.666 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.568 | 6.992 | 11.713 | 90.00 | 90.00 | 90.00 | -357.799 eV | 0.35% | Download CIF |
| MACE-OFF | P212121 (19) | 6.029 | 7.415 | 13.555 | 90.00 | 90.00 | 90.00 | -64886.352 kJ/mol | 5.34% | Download CIF |
| UMA Best | P212121 (19) | 6.544 | 6.961 | 11.673 | 90.00 | 90.00 | 90.00 | -357.514 eV | 0.34% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.490 | 6.992 | 11.718 | 90.00 | 90.00 | 90.00 | -357.790 eV | 0.55% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.354 | 6.843 | 11.771 | 90.00 | 90.00 | 90.00 | -65175.065 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.524 | 6.923 | 11.707 | 90.00 | 90.00 | 90.00 | -357.435 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.