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) | 8.627 | 11.844 | 14.404 | 74.40 | 84.71 | 69.87 | - | - | Download CIF |
| MACE | P-1 (2) | 8.433 | 11.558 | 14.074 | 75.19 | 84.82 | 69.61 | -915.663 eV | 1.27% | Download CIF |
| MACE-OFF | P-1 (2) | 8.515 | 11.690 | 14.353 | 73.78 | 83.68 | 69.98 | -111918.939 kJ/mol | 0.66% | Download CIF |
| UMA Best | P-1 (2) | 8.625 | 11.829 | 14.421 | 74.38 | 84.59 | 69.75 | -910.297 eV | 0.07% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.357 | 10.771 | 13.985 | 100.70 | 93.35 | 97.25 | -915.615 eV | 8.29% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.052 | 11.038 | 15.142 | 104.15 | 93.04 | 99.03 | -111918.834 kJ/mol | 9.32% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.298 | 11.238 | 14.986 | 103.95 | 92.34 | 99.21 | -910.101 eV | 8.32% | 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.