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) | 5.502 | 9.110 | 22.859 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.389 | 8.943 | 22.584 | 90.00 | 90.00 | 90.00 | -806.818 eV | 0.85% | Download CIF |
| MACE-OFF | P212121 (19) | 5.399 | 8.982 | 22.537 | 90.00 | 90.00 | 90.00 | -109820.936 kJ/mol | 0.78% | Download CIF |
| UMA Best | P212121 (19) | 5.495 | 9.100 | 22.840 | 90.00 | 90.00 | 90.00 | -805.260 eV | 0.05% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.037 | 9.555 | 22.393 | 90.00 | 90.00 | 90.00 | -806.328 eV | 2.56% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.081 | 9.709 | 21.940 | 90.00 | 90.00 | 90.00 | -109820.273 kJ/mol | 3.04% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.089 | 9.989 | 22.209 | 90.00 | 90.00 | 90.00 | -804.585 eV | 3.33% | 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.