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) | 6.703 | 8.165 | 15.118 | 81.10 | 79.56 | 67.49 | - | - | Download CIF |
| MACE | P-1 (2) | 6.954 | 8.074 | 14.894 | 81.33 | 80.64 | 66.19 | -538.732 eV | 1.30% | Download CIF |
| MACE-OFF | P-1 (2) | 6.669 | 8.135 | 14.881 | 81.16 | 79.66 | 67.28 | -62102.131 kJ/mol | 0.44% | Download CIF |
| UMA Best | P-1 (2) | 6.782 | 8.197 | 15.223 | 81.16 | 79.45 | 67.37 | -537.031 eV | 0.41% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.189 | 7.955 | 14.550 | 92.40 | 97.06 | 113.29 | -538.769 eV | 9.17% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.764 | 7.910 | 14.658 | 91.71 | 99.50 | 109.74 | -62102.141 kJ/mol | 7.92% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.870 | 7.978 | 15.272 | 91.17 | 101.13 | 109.88 | -536.922 eV | 7.82% | 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.