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) | 8.975 | 13.698 | 18.958 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.673 | 13.588 | 18.607 | 90.00 | 90.00 | 90.00 | -1643.056 eV | 1.00% | Download CIF |
| MACE-OFF | P212121 (19) | 8.683 | 13.250 | 18.828 | 90.00 | 90.00 | 90.00 | -156731.623 kJ/mol | 1.20% | Download CIF |
| UMA Best | P212121 (19) | 8.864 | 13.580 | 18.958 | 90.00 | 90.00 | 90.00 | -1635.931 eV | 0.35% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.464 | 14.075 | 18.299 | 90.00 | 90.00 | 90.00 | -1643.038 eV | 1.99% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.545 | 13.771 | 18.446 | 90.00 | 90.00 | 90.00 | -156731.525 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.735 | 14.099 | 18.572 | 90.00 | 90.00 | 90.00 | -1635.686 eV | 1.27% | 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.