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) | 7.682 | 8.286 | 11.505 | 100.70 | 96.86 | 114.83 | - | - | Download CIF |
| MACE | P-1 (2) | 8.105 | 8.344 | 11.039 | 102.32 | 95.99 | 118.59 | -432.663 eV | 2.29% | Download CIF |
| MACE-OFF | P-1 (2) | 7.296 | 7.486 | 11.050 | 74.98 | 71.82 | 65.82 | -47062.947 kJ/mol | 12.34% | Download CIF |
| UMA | P-1 (2) | 8.018 | 8.061 | 11.910 | 103.36 | 96.79 | 114.41 | -431.951 eV | 2.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.886 | 8.402 | 11.397 | 98.08 | 98.24 | 117.18 | -432.212 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.515 | 8.043 | 11.804 | 101.66 | 96.19 | 113.54 | -47559.697 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA Best | P-1 (2) | 7.805 | 8.249 | 11.923 | 100.85 | 97.31 | 114.65 | -431.865 eV | 1.02% | 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.