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) | 5.971 | 8.054 | 42.817 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.816 | 8.032 | 41.476 | 90.00 | 90.00 | 90.00 | -1395.806 eV | 1.00% | Download CIF |
| MACE-OFF | P212121 (19) | 5.822 | 7.841 | 42.142 | 90.00 | 90.00 | 90.00 | -140141.515 kJ/mol | 1.12% | Download CIF |
| UMA Best | P212121 (19) | 5.972 | 8.055 | 42.830 | 90.00 | 90.00 | 90.00 | -1389.380 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.877 | 7.993 | 41.647 | 90.00 | 90.00 | 90.00 | -1395.752 eV | 0.84% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.898 | 7.779 | 42.445 | 90.00 | 90.00 | 90.00 | -140141.429 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.079 | 7.964 | 42.818 | 90.00 | 90.00 | 90.00 | -1389.303 eV | 0.49% | 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.