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 | P32 (145) | 13.503 | 13.503 | 14.005 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | P32 (145) | 13.178 | 13.178 | 13.815 | 90.00 | 90.00 | 120.00 | -1428.321 eV | 1.03% | Download CIF |
| MACE-OFF | P32 (145) | 13.414 | 13.414 | 13.925 | 90.00 | 90.00 | 120.00 | -150069.596 kJ/mol | 0.32% | Download CIF |
| UMA Best | P32 (145) | 13.505 | 13.505 | 14.008 | 90.00 | 90.00 | 120.00 | -1423.673 eV | 0.01% | Download CIF |
| GAFF+MACE | P32 (145) | 13.147 | 13.147 | 13.688 | 90.00 | 90.00 | 120.00 | -1428.550 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | P32 (145) | 13.508 | 13.508 | 13.232 | 90.00 | 90.00 | 120.00 | -150069.659 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | P32 (145) | 13.653 | 13.653 | 13.483 | 90.00 | 90.00 | 120.00 | -1423.300 eV | 0.99% | 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.