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) | 10.879 | 11.293 | 14.683 | 68.90 | 79.83 | 66.95 | - | - | Download CIF |
| MACE | P-1 (2) | 10.642 | 11.199 | 15.170 | 103.35 | 96.06 | 116.75 | -1046.929 eV | 10.36% | Download CIF |
| MACE-OFF | P-1 (2) | 10.866 | 10.903 | 14.387 | 71.38 | 78.54 | 65.94 | -121374.600 kJ/mol | 1.37% | Download CIF |
| UMA Best | P-1 (2) | 10.912 | 11.285 | 14.796 | 68.58 | 79.86 | 66.33 | -1045.049 eV | 0.28% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.113 | 11.197 | 14.275 | 73.00 | 84.90 | 64.66 | -1046.033 eV | 2.02% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 11.055 | 11.416 | 14.137 | 66.41 | 86.68 | 65.47 | -121373.814 kJ/mol | 2.08% | Download CIF |
| GAFF+UMA | P-1 (2) | 11.080 | 11.465 | 14.100 | 85.77 | 73.04 | 65.69 | -1044.588 eV | 3.53% | 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.