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) | 7.170 | 8.503 | 16.600 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.125 | 8.518 | 15.977 | 90.00 | 90.00 | 90.00 | -703.813 eV | 0.76% | Download CIF |
| MACE-OFF | P212121 (19) | 7.110 | 8.377 | 16.606 | 90.00 | 90.00 | 90.00 | -84694.898 kJ/mol | 0.39% | Download CIF |
| UMA Best | P212121 (19) | 7.176 | 8.509 | 16.605 | 90.00 | 90.00 | 90.00 | -700.082 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.157 | 8.511 | 15.905 | 90.00 | 90.00 | 90.00 | -703.806 eV | 0.74% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.080 | 8.347 | 16.717 | 90.00 | 90.00 | 90.00 | -84694.904 kJ/mol | 0.63% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.108 | 8.561 | 16.767 | 90.00 | 90.00 | 90.00 | -700.038 eV | 0.43% | 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.