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) | 7.820 | 11.105 | 15.295 | 102.79 | 93.96 | 103.07 | - | - | Download CIF |
| MACE | P-1 (2) | 7.905 | 10.863 | 15.068 | 105.56 | 95.05 | 101.85 | -885.134 eV | 1.26% | Download CIF |
| MACE-OFF | P-1 (2) | 7.618 | 10.910 | 15.205 | 104.12 | 94.32 | 101.28 | -110926.024 kJ/mol | 1.14% | Download CIF |
| UMA Best | P-1 (2) | 7.869 | 11.140 | 15.390 | 102.82 | 94.56 | 102.84 | -881.930 eV | 0.34% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.738 | 11.168 | 14.935 | 105.83 | 95.67 | 104.59 | -885.120 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.471 | 11.326 | 15.237 | 103.30 | 94.30 | 105.12 | -110926.013 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.716 | 11.490 | 15.564 | 102.38 | 95.73 | 105.48 | -881.764 eV | 1.52% | 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.