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) | 6.563 | 11.549 | 14.146 | 90.38 | 101.44 | 103.89 | - | - | Download CIF |
| MACE | P-1 (2) | 6.235 | 11.554 | 13.639 | 90.27 | 96.49 | 105.30 | -662.939 eV | 2.04% | Download CIF |
| MACE-OFF | P-1 (2) | 6.377 | 11.159 | 13.675 | 90.42 | 101.23 | 103.15 | -65922.653 kJ/mol | 1.68% | Download CIF |
| UMA | P-1 (2) | 6.526 | 11.479 | 14.036 | 90.35 | 101.35 | 103.82 | -660.880 eV | 0.34% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.287 | 11.523 | 13.632 | 89.54 | 81.37 | 74.29 | -662.765 eV | 6.02% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.435 | 11.266 | 13.806 | 90.52 | 101.28 | 103.55 | -65922.581 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA Best | P-1 (2) | 6.536 | 11.472 | 14.053 | 90.47 | 101.37 | 103.85 | -660.843 eV | 0.31% | 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.