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) | 7.837 | 9.608 | 23.856 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.757 | 9.776 | 23.315 | 90.00 | 90.00 | 90.00 | -1204.790 eV | 0.84% | Download CIF |
| MACE-OFF | P212121 (19) | 7.479 | 9.411 | 23.999 | 90.00 | 90.00 | 90.00 | -153329.240 kJ/mol | 1.20% | Download CIF |
| UMA | P212121 (19) | 7.838 | 9.613 | 23.868 | 90.00 | 90.00 | 90.00 | -1198.671 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.614 | 9.928 | 23.292 | 90.00 | 90.00 | 90.00 | -1204.858 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.376 | 9.576 | 24.003 | 90.00 | 90.00 | 90.00 | -153329.241 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA Best | P212121 (19) | 7.837 | 9.606 | 23.845 | 90.00 | 90.00 | 90.00 | -1198.657 eV | 0.01% | 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.