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 | P61 (169) | 28.490 | 28.490 | 5.767 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | P61 (169) | 28.184 | 28.184 | 5.476 | 90.00 | 90.00 | 120.00 | -2477.641 eV | 1.20% | Download CIF |
| MACE-OFF | P61 (169) | 28.295 | 28.295 | 5.543 | 90.00 | 90.00 | 120.00 | -274148.381 kJ/mol | 0.88% | Download CIF |
| UMA Best | P61 (169) | 28.456 | 28.456 | 5.705 | 90.00 | 90.00 | 120.00 | -2466.625 eV | 0.22% | Download CIF |
| GAFF+MACE | P61 (169) | 28.802 | 28.802 | 5.328 | 90.00 | 90.00 | 120.00 | -2477.133 eV | 1.63% | Download CIF |
| GAFF+MACE-OFF | P61 (169) | 28.555 | 28.555 | 5.299 | 90.00 | 90.00 | 120.00 | -274148.724 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P61 (169) | 28.802 | 28.802 | 5.477 | 90.00 | 90.00 | 120.00 | -2466.470 eV | 1.20% | 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.