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) | 8.049 | 11.067 | 12.948 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.168 | 12.456 | 12.470 | 90.00 | 90.00 | 90.00 | -728.596 eV | 4.53% | Download CIF |
| MACE-OFF | P212121 (19) | 7.648 | 11.305 | 12.077 | 90.00 | 90.00 | 90.00 | -78484.675 kJ/mol | 2.31% | Download CIF |
| UMA Best | P212121 (19) | 8.046 | 11.073 | 12.930 | 90.00 | 90.00 | 90.00 | -726.745 eV | 0.04% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.913 | 10.759 | 12.629 | 90.00 | 90.00 | 90.00 | -727.656 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.820 | 10.788 | 12.135 | 90.00 | 90.00 | 90.00 | -78484.347 kJ/mol | 1.94% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.003 | 10.908 | 12.526 | 90.00 | 90.00 | 90.00 | -726.534 eV | 0.88% | 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.