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/c (14) | 8.493 | 9.543 | 18.722 | 90.00 | 105.84 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.368 | 9.822 | 18.491 | 90.00 | 105.53 | 90.00 | -995.317 eV | 0.97% | Download CIF |
| MACE-OFF | P21/c (14) | 8.453 | 9.400 | 18.466 | 90.00 | 105.60 | 90.00 | -108113.093 kJ/mol | 0.58% | Download CIF |
| UMA Best | P21/c (14) | 8.500 | 9.550 | 18.727 | 90.00 | 105.83 | 90.00 | -993.289 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.388 | 9.811 | 18.416 | 90.00 | 105.53 | 90.00 | -995.298 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.456 | 9.387 | 18.451 | 90.00 | 105.88 | 90.00 | -108113.023 kJ/mol | 0.59% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.474 | 9.591 | 18.628 | 90.00 | 105.92 | 90.00 | -993.238 eV | 0.21% | 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.