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 | P212121 (19) | 10.375 | 10.512 | 24.738 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.814 | 10.551 | 24.958 | 90.00 | 90.00 | 90.00 | -1757.898 eV | 1.11% | Download CIF |
| MACE-OFF | P212121 (19) | 9.775 | 10.578 | 24.468 | 90.00 | 90.00 | 90.00 | -185841.426 kJ/mol | 1.25% | Download CIF |
| UMA Best | P212121 (19) | 10.362 | 10.510 | 24.725 | 90.00 | 90.00 | 90.00 | -1749.574 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.947 | 10.659 | 24.822 | 90.00 | 90.00 | 90.00 | -1757.677 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.716 | 10.607 | 24.663 | 90.00 | 90.00 | 90.00 | -185841.445 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.053 | 10.714 | 24.960 | 90.00 | 90.00 | 90.00 | -1749.272 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.