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) | 8.778 | 5.620 | 16.761 | 90.00 | 112.69 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.388 | 5.505 | 16.544 | 90.00 | 100.20 | 90.00 | -535.168 eV | 2.45% | Download CIF |
| MACE-OFF Best | P21/c (14) | 8.700 | 5.586 | 16.749 | 90.00 | 112.79 | 90.00 | -81909.308 kJ/mol | 0.27% | Download CIF |
| UMA | P21/c (14) | 8.791 | 5.639 | 16.674 | 90.00 | 111.28 | 90.00 | -531.463 eV | 0.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.388 | 5.506 | 16.545 | 90.00 | 100.37 | 90.00 | -535.167 eV | 2.44% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.485 | 5.566 | 16.799 | 90.00 | 112.43 | 90.00 | -81909.287 kJ/mol | 0.78% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.712 | 5.620 | 16.706 | 90.00 | 108.89 | 90.00 | -531.484 eV | 0.53% | 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.