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) | 5.104 | 7.345 | 18.613 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.084 | 7.471 | 17.854 | 90.00 | 90.00 | 90.00 | -456.927 eV | 1.03% | Download CIF |
| MACE-OFF Best | P212121 (19) | 5.068 | 7.311 | 18.270 | 90.00 | 90.00 | 90.00 | -74912.354 kJ/mol | 0.50% | Download CIF |
| UMA | P212121 (19) | 5.167 | 7.392 | 19.304 | 90.00 | 90.00 | 90.00 | -453.391 eV | 0.93% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.030 | 7.549 | 17.902 | 90.00 | 90.00 | 90.00 | -456.906 eV | 1.34% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.884 | 7.479 | 18.350 | 90.00 | 90.00 | 90.00 | -74912.328 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.038 | 7.536 | 19.408 | 90.00 | 90.00 | 90.00 | -453.366 eV | 1.36% | 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.