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 | C2/c (15) | 18.904 | 7.238 | 25.773 | 90.00 | 96.28 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 18.602 | 7.294 | 25.166 | 90.00 | 93.47 | 90.00 | -2342.242 eV | 1.05% | Download CIF |
| MACE-OFF | C2/c (15) | 18.894 | 7.195 | 25.474 | 90.00 | 96.67 | 90.00 | -286539.256 kJ/mol | 0.34% | Download CIF |
| UMA Best | C2/c (15) | 18.924 | 7.336 | 25.813 | 90.00 | 96.17 | 90.00 | -2342.521 eV | 0.28% | Download CIF |
| GAFF+MACE | C2/c (15) | 18.566 | 7.364 | 24.802 | 90.00 | 93.30 | 90.00 | -2342.268 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 18.834 | 7.304 | 24.915 | 90.00 | 95.95 | 90.00 | -286539.362 kJ/mol | 0.80% | Download CIF |
| GAFF+UMA | C2/c (15) | 19.069 | 7.397 | 25.280 | 90.00 | 96.95 | 90.00 | -2342.245 eV | 0.89% | 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.