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) | 7.860 | 11.659 | 19.028 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.621 | 11.377 | 18.726 | 90.00 | 90.00 | 90.00 | -1065.715 eV | 1.17% | Download CIF |
| MACE-OFF | P212121 (19) | 7.705 | 11.556 | 18.779 | 90.00 | 90.00 | 90.00 | -146706.430 kJ/mol | 0.69% | Download CIF |
| UMA Best | P212121 (19) | 7.822 | 11.603 | 19.022 | 90.00 | 90.00 | 90.00 | -1063.033 eV | 0.17% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.650 | 11.321 | 18.857 | 90.00 | 90.00 | 90.00 | -1065.821 eV | 1.08% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.590 | 11.520 | 18.817 | 90.00 | 90.00 | 90.00 | -146706.576 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.760 | 11.557 | 19.083 | 90.00 | 90.00 | 90.00 | -1062.991 eV | 0.41% | 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.