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) | 7.263 | 10.537 | 13.592 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.302 | 11.108 | 13.642 | 90.00 | 90.00 | 90.00 | -656.729 eV | 1.05% | Download CIF |
| MACE-OFF | P212121 (19) | 7.831 | 10.039 | 13.393 | 90.00 | 90.00 | 90.00 | -120118.549 kJ/mol | 2.34% | Download CIF |
| UMA Best | P212121 (19) | 7.549 | 10.546 | 13.855 | 90.00 | 90.00 | 90.00 | -651.305 eV | 0.99% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.247 | 10.478 | 12.651 | 90.00 | 90.00 | 90.00 | -655.942 eV | 3.51% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.692 | 10.432 | 12.679 | 90.00 | 90.00 | 90.00 | -120119.125 kJ/mol | 2.27% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.828 | 10.964 | 12.764 | 90.00 | 90.00 | 90.00 | -651.607 eV | 2.99% | 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.