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) | 8.998 | 9.447 | 14.093 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.737 | 9.244 | 14.146 | 90.00 | 90.00 | 90.00 | -784.816 eV | 0.90% | Download CIF |
| MACE-OFF | P212121 (19) | 8.668 | 9.009 | 14.029 | 90.00 | 90.00 | 90.00 | -89376.997 kJ/mol | 1.46% | Download CIF |
| UMA Best | P212121 (19) | 8.918 | 9.360 | 14.060 | 90.00 | 90.00 | 90.00 | -782.692 eV | 0.34% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.636 | 9.137 | 14.280 | 90.00 | 90.00 | 90.00 | -784.705 eV | 1.44% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.663 | 8.903 | 14.300 | 90.00 | 90.00 | 90.00 | -89376.963 kJ/mol | 1.82% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.801 | 9.147 | 14.370 | 90.00 | 90.00 | 90.00 | -782.669 eV | 1.22% | 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.