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 | P21 (4) | 10.785 | 6.400 | 23.202 | 90.00 | 100.55 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.437 | 6.375 | 23.077 | 90.00 | 100.74 | 90.00 | -1012.617 eV | 0.71% | Download CIF |
| MACE-OFF | P21 (4) | 10.637 | 6.130 | 22.866 | 90.00 | 102.07 | 90.00 | -105946.138 kJ/mol | 1.31% | Download CIF |
| UMA Best | P21 (4) | 10.725 | 6.275 | 23.139 | 90.00 | 100.92 | 90.00 | -1011.645 eV | 0.50% | Download CIF |
| GAFF+MACE | P21 (4) | 10.280 | 6.500 | 22.906 | 90.00 | 102.00 | 90.00 | -1012.599 eV | 1.39% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.651 | 6.139 | 22.758 | 90.00 | 102.42 | 90.00 | -105946.137 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | P21 (4) | 10.572 | 6.401 | 22.799 | 90.00 | 101.70 | 90.00 | -1011.673 eV | 0.73% | 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.