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 | P-1 (2) | 7.032 | 10.667 | 11.879 | 102.40 | 102.92 | 95.16 | - | - | Download CIF |
| MACE | P-1 (2) | 7.240 | 10.351 | 12.199 | 104.10 | 104.95 | 90.83 | -540.958 eV | 2.18% | Download CIF |
| MACE-OFF | P-1 (2) | 6.797 | 10.681 | 11.669 | 102.61 | 102.73 | 95.84 | -64323.695 kJ/mol | 0.97% | Download CIF |
| UMA Best | P-1 (2) | 7.034 | 10.682 | 11.894 | 102.42 | 102.87 | 95.16 | -539.622 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.131 | 10.400 | 12.472 | 104.85 | 105.60 | 92.70 | -540.947 eV | 2.18% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.752 | 10.663 | 12.162 | 103.87 | 103.94 | 96.55 | -64323.681 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.941 | 10.673 | 12.254 | 103.79 | 103.29 | 95.69 | -539.564 eV | 0.96% | 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.