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) | 7.368 | 10.054 | 16.834 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.985 | 9.738 | 16.252 | 90.00 | 90.00 | 90.00 | -820.518 eV | 1.97% | Download CIF |
| MACE-OFF | P212121 (19) | 7.182 | 9.626 | 16.309 | 90.00 | 90.00 | 90.00 | -99441.630 kJ/mol | 1.65% | Download CIF |
| UMA Best | P212121 (19) | 7.323 | 9.923 | 16.488 | 90.00 | 90.00 | 90.00 | -815.670 eV | 0.66% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.995 | 9.957 | 15.586 | 90.00 | 90.00 | 90.00 | -820.549 eV | 2.24% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.350 | 9.804 | 15.473 | 90.00 | 90.00 | 90.00 | -99441.588 kJ/mol | 1.80% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.425 | 10.133 | 15.830 | 90.00 | 90.00 | 90.00 | -815.625 eV | 1.25% | 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.