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) | 5.011 | 20.820 | 23.075 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 5.018 | 20.780 | 22.915 | 90.00 | 90.00 | 90.00 | -1613.918 eV | 0.17% | Download CIF |
| MACE-OFF | P212121 (19) | 4.994 | 20.515 | 22.914 | 90.00 | 90.00 | 90.00 | -227243.460 kJ/mol | 0.42% | Download CIF |
| UMA | P212121 (19) | 5.054 | 20.915 | 23.217 | 90.00 | 90.00 | 90.00 | -1605.905 eV | 0.32% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.083 | 20.843 | 22.608 | 90.00 | 90.00 | 90.00 | -1613.948 eV | 0.60% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.986 | 20.456 | 23.004 | 90.00 | 90.00 | 90.00 | -227243.448 kJ/mol | 0.43% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.972 | 20.836 | 23.837 | 90.00 | 90.00 | 90.00 | -1605.652 eV | 0.69% | 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.