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 (5) | 21.623 | 6.375 | 12.290 | 90.00 | 99.10 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 21.233 | 6.186 | 12.291 | 90.00 | 99.98 | 90.00 | -1063.868 eV | 0.88% | Download CIF |
| MACE-OFF | C2 (5) | 21.521 | 6.259 | 12.012 | 90.00 | 97.65 | 90.00 | -118732.491 kJ/mol | 0.89% | Download CIF |
| UMA Best | C2 (5) | 21.626 | 6.364 | 12.271 | 90.00 | 99.07 | 90.00 | -1059.167 eV | 0.06% | Download CIF |
| GAFF+MACE | C2 (5) | 21.261 | 6.173 | 12.286 | 90.00 | 99.52 | 90.00 | -1063.852 eV | 0.85% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 21.144 | 6.169 | 12.093 | 90.00 | 98.12 | 90.00 | -118732.627 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | C2 (5) | 21.515 | 6.267 | 12.229 | 90.00 | 99.02 | 90.00 | -1059.167 eV | 0.46% | 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.