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) | 13.340 | 16.490 | 16.496 | 64.74 | 82.00 | 81.99 | - | - | Download CIF |
| MACE | P-1 (2) | 13.549 | 15.731 | 15.735 | 66.95 | 83.49 | 83.53 | -2211.786 eV | 2.28% | Download CIF |
| MACE-OFF | P-1 (2) | 12.631 | 16.047 | 16.048 | 65.90 | 85.14 | 85.13 | -244940.262 kJ/mol | 2.48% | Download CIF |
| UMA Best | P-1 (2) | 13.222 | 16.278 | 16.280 | 65.52 | 83.25 | 83.27 | -2203.908 eV | 0.88% | Download CIF |
| GAFF+MACE | P-1 (2) | 13.748 | 15.526 | 15.547 | 65.97 | 83.13 | 82.96 | -2212.094 eV | 2.75% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 12.756 | 15.940 | 15.948 | 66.36 | 84.82 | 84.80 | -244940.236 kJ/mol | 2.51% | Download CIF |
| GAFF+UMA | P-1 (2) | 13.584 | 15.923 | 15.962 | 66.80 | 82.41 | 82.31 | -2203.729 eV | 1.68% | 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.