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) | 6.597 | 7.308 | 13.000 | 96.36 | 91.03 | 115.74 | - | - | Download CIF |
| MACE Best | P-1 (2) | 6.597 | 7.308 | 13.000 | 96.36 | 91.03 | 115.74 | - | 0.00% | Download CIF |
| MACE-OFF | P-1 (2) | 6.531 | 7.174 | 12.764 | 96.09 | 90.87 | 115.67 | -53417.194 kJ/mol | 0.82% | Download CIF |
| UMA | P-1 (2) | 6.595 | 7.314 | 13.017 | 96.37 | 91.08 | 115.62 | -363.978 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.597 | 7.308 | 13.000 | 96.36 | 91.03 | 115.74 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.488 | 7.073 | 12.803 | 95.80 | 91.06 | 114.56 | -53417.181 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.556 | 7.172 | 13.206 | 96.78 | 91.45 | 113.23 | -363.933 eV | 0.99% | 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.