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) | 7.700 | 8.329 | 8.694 | 87.89 | 65.10 | 67.33 | - | - | Download CIF |
| MACE | P-1 (2) | 7.669 | 8.298 | 8.329 | 88.89 | 63.02 | 70.49 | -279.888 eV | 1.41% | Download CIF |
| MACE-OFF | P-1 (2) | 7.932 | 8.181 | 8.415 | 75.79 | 61.99 | 68.44 | -48200.964 kJ/mol | 2.84% | Download CIF |
| UMA Best | P-1 (2) | 7.765 | 8.337 | 8.726 | 87.75 | 64.99 | 67.17 | -278.855 eV | 0.26% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.694 | 8.053 | 8.377 | 78.40 | 72.27 | 63.64 | -279.897 eV | 3.06% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.944 | 8.215 | 8.441 | 76.07 | 62.08 | 67.08 | -48200.954 kJ/mol | 2.64% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.795 | 8.337 | 8.663 | 75.62 | 63.55 | 64.45 | -278.762 eV | 1.83% | 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.