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) | 10.646 | 12.933 | 18.551 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 10.640 | 12.934 | 18.548 | 90.00 | 90.00 | 90.00 | -1751.359 eV | 0.01% | Download CIF |
| MACE-OFF | P212121 (19) | 10.358 | 12.475 | 18.179 | 90.00 | 90.00 | 90.00 | -171053.070 kJ/mol | 1.38% | Download CIF |
| UMA Best | P212121 (19) | 10.649 | 12.935 | 18.557 | 90.00 | 90.00 | 90.00 | -1746.703 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.674 | 12.836 | 18.559 | 90.00 | 90.00 | 90.00 | -1751.059 eV | 0.18% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 10.526 | 12.481 | 18.393 | 90.00 | 90.00 | 90.00 | -171052.844 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.677 | 12.765 | 18.628 | 90.00 | 90.00 | 90.00 | -1746.565 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.