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) | 9.959 | 11.452 | 12.953 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.438 | 11.661 | 12.649 | 90.00 | 90.00 | 90.00 | -967.887 eV | 1.57% | Download CIF |
| MACE-OFF | P212121 (19) | 9.735 | 11.268 | 12.460 | 90.00 | 90.00 | 90.00 | -118512.313 kJ/mol | 1.28% | Download CIF |
| UMA Best | P212121 (19) | 9.960 | 11.456 | 12.956 | 90.00 | 90.00 | 90.00 | -963.828 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.365 | 11.925 | 12.629 | 90.00 | 90.00 | 90.00 | -968.075 eV | 2.10% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.397 | 10.775 | 13.525 | 90.00 | 90.00 | 90.00 | -118511.352 kJ/mol | 2.66% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.542 | 10.904 | 14.083 | 90.00 | 90.00 | 90.00 | -963.303 eV | 2.95% | 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.