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) | 8.067 | 8.290 | 12.500 | 94.50 | 90.38 | 90.35 | - | - | Download CIF |
| MACE | P-1 (2) | 7.918 | 8.131 | 12.543 | 94.75 | 90.72 | 90.81 | -543.436 eV | 0.78% | Download CIF |
| MACE-OFF | P-1 (2) | 7.967 | 8.011 | 12.258 | 88.12 | 89.35 | 88.48 | -64326.324 kJ/mol | 1.95% | Download CIF |
| UMA Best | P-1 (2) | 8.060 | 8.280 | 12.505 | 94.37 | 90.35 | 90.36 | -542.154 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.841 | 8.020 | 12.987 | 96.79 | 91.15 | 91.52 | -543.476 eV | 2.05% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.033 | 8.077 | 12.005 | 89.39 | 89.06 | 88.81 | -64326.320 kJ/mol | 1.90% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.094 | 8.315 | 12.173 | 88.03 | 89.41 | 88.86 | -542.124 eV | 1.37% | 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.