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) | 7.831 | 11.013 | 25.536 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.746 | 10.884 | 24.718 | 90.00 | 90.00 | 90.00 | -1382.680 eV | 0.91% | Download CIF |
| MACE-OFF | P212121 (19) | 7.625 | 10.712 | 25.080 | 90.00 | 90.00 | 90.00 | -141477.699 kJ/mol | 1.19% | Download CIF |
| UMA Best | P212121 (19) | 7.832 | 11.015 | 25.546 | 90.00 | 90.00 | 90.00 | -1379.355 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.783 | 10.553 | 25.411 | 90.00 | 90.00 | 90.00 | -1382.540 eV | 0.88% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.674 | 10.520 | 25.482 | 90.00 | 90.00 | 90.00 | -141477.533 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.808 | 10.563 | 25.875 | 90.00 | 90.00 | 90.00 | -1379.153 eV | 0.95% | 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.