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) | 6.956 | 7.157 | 16.205 | 102.71 | 90.85 | 98.06 | - | - | Download CIF |
| MACE | P-1 (2) | 6.842 | 7.052 | 15.953 | 77.36 | 84.70 | 82.62 | -492.880 eV | 5.12% | Download CIF |
| MACE-OFF | P-1 (2) | 6.898 | 6.949 | 15.757 | 78.41 | 84.71 | 81.74 | -61253.560 kJ/mol | 5.41% | Download CIF |
| UMA Best | P-1 (2) | 6.977 | 7.118 | 16.195 | 102.68 | 91.12 | 97.98 | -491.415 eV | 0.19% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.798 | 7.052 | 15.767 | 99.13 | 92.05 | 97.74 | -492.795 eV | 1.54% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.987 | 7.144 | 14.926 | 89.73 | 86.06 | 78.99 | -61253.411 kJ/mol | 4.83% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.112 | 7.143 | 15.289 | 89.38 | 84.74 | 78.94 | -491.304 eV | 4.92% | 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.