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) | 5.196 | 12.039 | 12.893 | 112.83 | 90.74 | 102.19 | - | - | Download CIF |
| MACE | P-1 (2) | 5.101 | 11.824 | 12.744 | 112.75 | 91.34 | 101.58 | -493.450 eV | 0.91% | Download CIF |
| MACE-OFF | P-1 (2) | 4.945 | 12.110 | 12.821 | 65.94 | 87.98 | 78.27 | -60179.097 kJ/mol | 7.81% | Download CIF |
| UMA Best | P-1 (2) | 5.200 | 12.049 | 12.904 | 112.81 | 90.75 | 102.21 | -491.390 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.018 | 11.973 | 12.783 | 66.43 | 86.99 | 78.34 | -493.404 eV | 7.66% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.950 | 12.143 | 12.818 | 66.68 | 88.66 | 79.73 | -60179.059 kJ/mol | 7.58% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.157 | 12.212 | 12.945 | 66.72 | 89.08 | 79.02 | -491.362 eV | 7.00% | 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.