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) | 6.003 | 9.709 | 25.827 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.986 | 9.568 | 25.329 | 90.00 | 90.00 | 90.00 | -1022.354 eV | 0.61% | Download CIF |
| MACE-OFF | P212121 (19) | 5.897 | 9.525 | 25.829 | 90.00 | 90.00 | 90.00 | -132571.945 kJ/mol | 0.61% | Download CIF |
| UMA Best | P212121 (19) | 6.039 | 9.819 | 25.940 | 90.00 | 90.00 | 90.00 | -1016.275 eV | 0.36% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.029 | 9.486 | 25.435 | 90.00 | 90.00 | 90.00 | -1022.352 eV | 0.71% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.876 | 9.461 | 25.855 | 90.00 | 90.00 | 90.00 | -132571.967 kJ/mol | 0.80% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.125 | 9.720 | 26.163 | 90.00 | 90.00 | 90.00 | -1016.230 eV | 0.58% | 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.