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) | 12.118 | 11.389 | 15.267 | 90.00 | 98.84 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 12.207 | 11.319 | 16.301 | 90.00 | 107.02 | 90.00 | -1459.002 eV | 2.11% | Download CIF |
| MACE-OFF | C2/c (15) | 11.932 | 11.292 | 15.251 | 90.00 | 99.06 | 90.00 | -157806.576 kJ/mol | 0.44% | Download CIF |
| UMA Best | C2/c (15) | 12.187 | 11.416 | 15.367 | 90.00 | 100.44 | 90.00 | -1455.065 eV | 0.39% | Download CIF |
| GAFF+MACE | C2/c (15) | 11.571 | 11.652 | 16.805 | 90.00 | 108.18 | 90.00 | -1459.049 eV | 3.68% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 10.952 | 11.349 | 16.340 | 90.00 | 102.00 | 90.00 | -157806.856 kJ/mol | 3.13% | Download CIF |
| GAFF+UMA | C2/c (15) | 11.429 | 11.555 | 16.829 | 90.00 | 107.18 | 90.00 | -1455.024 eV | 3.67% | 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.