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) | 7.052 | 13.600 | 15.503 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.809 | 13.253 | 15.672 | 90.00 | 90.00 | 90.00 | -860.803 eV | 1.18% | Download CIF |
| MACE-OFF | P212121 (19) | 7.183 | 13.183 | 15.083 | 90.00 | 90.00 | 90.00 | -168212.494 kJ/mol | 1.27% | Download CIF |
| UMA Best | P212121 (19) | 7.055 | 13.605 | 15.516 | 90.00 | 90.00 | 90.00 | -854.427 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.645 | 13.631 | 15.432 | 90.00 | 90.00 | 90.00 | -860.673 eV | 1.08% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.005 | 13.554 | 14.881 | 90.00 | 90.00 | 90.00 | -168212.331 kJ/mol | 0.84% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.940 | 13.822 | 15.089 | 90.00 | 90.00 | 90.00 | -854.334 eV | 0.98% | 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.