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) | 9.052 | 10.577 | 14.128 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.232 | 10.582 | 13.258 | 90.00 | 90.00 | 90.00 | -1022.269 eV | 1.37% | Download CIF |
| MACE-OFF | P212121 (19) | 8.914 | 10.411 | 13.706 | 90.00 | 90.00 | 90.00 | -100209.828 kJ/mol | 1.01% | Download CIF |
| UMA Best | P212121 (19) | 9.042 | 10.467 | 14.103 | 90.00 | 90.00 | 90.00 | -1016.515 eV | 0.22% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.834 | 10.513 | 14.031 | 90.00 | 90.00 | 90.00 | -1021.650 eV | 0.62% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.783 | 10.313 | 14.054 | 90.00 | 90.00 | 90.00 | -100209.714 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.940 | 10.365 | 14.405 | 90.00 | 90.00 | 90.00 | -1016.388 eV | 0.87% | 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.