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) | 7.508 | 8.634 | 40.479 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.144 | 8.458 | 41.225 | 90.00 | 90.00 | 90.00 | -1751.727 eV | 1.46% | Download CIF |
| MACE-OFF | P212121 (19) | 7.359 | 8.452 | 40.093 | 90.00 | 90.00 | 90.00 | -195799.870 kJ/mol | 0.84% | Download CIF |
| UMA Best | P212121 (19) | 7.510 | 8.636 | 40.493 | 90.00 | 90.00 | 90.00 | -1739.820 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.025 | 8.441 | 38.351 | 90.00 | 90.00 | 90.00 | -1751.239 eV | 2.40% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.936 | 8.238 | 38.794 | 90.00 | 90.00 | 90.00 | -195799.117 kJ/mol | 2.41% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.735 | 8.712 | 40.406 | 90.00 | 90.00 | 90.00 | -1738.413 eV | 0.68% | 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.