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 (4) | 8.381 | 9.495 | 11.575 | 90.00 | 107.94 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.197 | 9.290 | 11.245 | 90.00 | 108.38 | 90.00 | -570.749 eV | 1.24% | Download CIF |
| MACE-OFF | P21 (4) | 8.294 | 9.379 | 11.309 | 90.00 | 107.87 | 90.00 | -76641.926 kJ/mol | 0.77% | Download CIF |
| UMA Best | P21 (4) | 8.387 | 9.494 | 11.579 | 90.00 | 107.93 | 90.00 | -569.695 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 8.338 | 9.249 | 11.126 | 90.00 | 108.49 | 90.00 | -570.627 eV | 1.22% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.323 | 9.344 | 11.224 | 90.00 | 107.40 | 90.00 | -76641.917 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | P21 (4) | 8.456 | 9.441 | 11.441 | 90.00 | 107.29 | 90.00 | -569.666 eV | 0.50% | 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.