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 | P-1 (2) | 8.213 | 8.738 | 15.534 | 84.57 | 79.40 | 67.73 | - | - | Download CIF |
| MACE | P-1 (2) | 8.189 | 8.729 | 15.498 | 84.41 | 79.37 | 67.66 | -694.598 eV | 0.13% | Download CIF |
| MACE-OFF | P-1 (2) | 8.065 | 8.524 | 15.238 | 84.93 | 79.57 | 67.73 | -76971.630 kJ/mol | 1.08% | Download CIF |
| UMA Best | P-1 (2) | 8.217 | 8.742 | 15.542 | 84.59 | 79.41 | 67.73 | -690.938 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.987 | 8.822 | 15.605 | 82.63 | 79.01 | 66.95 | -694.623 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.016 | 8.574 | 15.422 | 84.22 | 79.45 | 67.19 | -76971.588 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.108 | 8.801 | 15.672 | 83.87 | 79.24 | 67.24 | -690.905 eV | 0.61% | 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.