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) | 9.442 | 10.870 | 19.079 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.895 | 10.473 | 18.758 | 90.00 | 90.00 | 90.00 | -1294.305 eV | 1.85% | Download CIF |
| MACE-OFF | P212121 (19) | 9.060 | 10.613 | 18.685 | 90.00 | 90.00 | 90.00 | -113293.865 kJ/mol | 1.41% | Download CIF |
| UMA | P212121 (19) | 9.214 | 10.886 | 18.871 | 90.00 | 90.00 | 90.00 | -1288.810 eV | 0.61% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.021 | 10.500 | 18.549 | 90.00 | 90.00 | 90.00 | -1294.132 eV | 1.77% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.228 | 10.695 | 18.790 | 90.00 | 90.00 | 90.00 | -113293.685 kJ/mol | 0.90% | Download CIF |
| GAFF+UMA Best | P212121 (19) | 9.348 | 10.802 | 19.013 | 90.00 | 90.00 | 90.00 | -1288.788 eV | 0.33% | 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.