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) | 8.962 | 9.634 | 20.046 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.021 | 9.284 | 20.151 | 90.00 | 90.00 | 90.00 | -1144.975 eV | 0.80% | Download CIF |
| MACE-OFF | P212121 (19) | 8.866 | 9.439 | 19.977 | 90.00 | 90.00 | 90.00 | -130638.848 kJ/mol | 0.57% | Download CIF |
| UMA Best | P212121 (19) | 8.968 | 9.545 | 20.048 | 90.00 | 90.00 | 90.00 | -1140.930 eV | 0.17% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.977 | 9.373 | 19.981 | 90.00 | 90.00 | 90.00 | -1144.974 eV | 0.53% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.637 | 10.267 | 18.343 | 90.00 | 90.00 | 90.00 | -130639.058 kJ/mol | 3.12% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.944 | 9.959 | 19.414 | 90.00 | 90.00 | 90.00 | -1140.096 eV | 1.12% | 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.