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 | Pc (7) | 7.617 | 14.669 | 7.813 | 90.00 | 108.09 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 7.549 | 14.346 | 7.671 | 90.00 | 107.83 | 90.00 | -498.875 eV | 0.84% | Download CIF |
| MACE-OFF | Pc (7) | 7.585 | 14.759 | 7.639 | 90.00 | 105.44 | 90.00 | -74128.099 kJ/mol | 0.79% | Download CIF |
| UMA Best | Pc (7) | 7.663 | 14.858 | 7.940 | 90.00 | 108.29 | 90.00 | -497.135 eV | 0.61% | Download CIF |
| GAFF+MACE | Pc (7) | 7.477 | 14.342 | 7.509 | 90.00 | 108.04 | 90.00 | -498.358 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 7.797 | 14.370 | 7.727 | 90.00 | 107.93 | 90.00 | -74127.782 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | Pc (7) | 7.684 | 14.703 | 8.000 | 90.00 | 108.45 | 90.00 | -496.838 eV | 0.62% | 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.