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) | 5.959 | 8.099 | 33.942 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.845 | 7.588 | 34.991 | 90.00 | 90.00 | 90.00 | -1115.946 eV | 1.88% | Download CIF |
| MACE-OFF | P212121 (19) | 5.884 | 7.954 | 33.106 | 90.00 | 90.00 | 90.00 | -116277.394 kJ/mol | 0.92% | Download CIF |
| UMA Best | P212121 (19) | 5.961 | 8.102 | 33.967 | 90.00 | 90.00 | 90.00 | -1107.434 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.035 | 7.896 | 31.935 | 90.00 | 90.00 | 90.00 | -1115.141 eV | 1.62% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.336 | 8.305 | 30.463 | 90.00 | 90.00 | 90.00 | -116276.403 kJ/mol | 3.19% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.219 | 8.507 | 30.961 | 90.00 | 90.00 | 90.00 | -1106.980 eV | 3.03% | 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.