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) | 4.914 | 10.535 | 17.974 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.311 | 10.949 | 17.412 | 90.00 | 90.00 | 90.00 | -565.882 eV | 2.52% | Download CIF |
| MACE-OFF Best | P212121 (19) | 4.969 | 10.356 | 17.473 | 90.00 | 90.00 | 90.00 | -126207.149 kJ/mol | 0.93% | Download CIF |
| UMA | P212121 (19) | 5.046 | 10.858 | 18.484 | 90.00 | 90.00 | 90.00 | -566.946 eV | 1.43% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.108 | 10.244 | 18.696 | 90.00 | 90.00 | 90.00 | -565.656 eV | 1.79% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.971 | 10.284 | 17.559 | 90.00 | 90.00 | 90.00 | -126207.134 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.003 | 10.698 | 18.941 | 90.00 | 90.00 | 90.00 | -566.907 eV | 1.46% | 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.