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) | 8.957 | 9.242 | 14.060 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.809 | 9.152 | 14.148 | 90.00 | 90.00 | 90.00 | -784.809 eV | 0.54% | Download CIF |
| MACE-OFF | P212121 (19) | 8.780 | 9.062 | 13.936 | 90.00 | 90.00 | 90.00 | -89376.988 kJ/mol | 0.80% | Download CIF |
| UMA Best | P212121 (19) | 8.957 | 9.243 | 14.074 | 90.00 | 90.00 | 90.00 | -782.717 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.651 | 9.114 | 14.289 | 90.00 | 90.00 | 90.00 | -784.712 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.661 | 8.905 | 14.298 | 90.00 | 90.00 | 90.00 | -89376.962 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.799 | 9.143 | 14.382 | 90.00 | 90.00 | 90.00 | -782.685 eV | 0.85% | 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.