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 | P21/c (14) | 10.541 | 19.911 | 13.567 | 90.00 | 122.85 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.007 | 19.304 | 13.595 | 90.00 | 123.32 | 90.00 | -1576.962 eV | 1.43% | Download CIF |
| MACE-OFF | P21/c (14) | 10.075 | 19.590 | 13.649 | 90.00 | 124.59 | 90.00 | -198757.400 kJ/mol | 1.27% | Download CIF |
| UMA Best | P21/c (14) | 10.425 | 19.641 | 13.556 | 90.00 | 122.64 | 90.00 | -1571.324 eV | 0.44% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.618 | 20.167 | 13.146 | 90.00 | 120.53 | 90.00 | -1576.973 eV | 2.41% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.857 | 19.983 | 13.482 | 90.00 | 123.73 | 90.00 | -198757.389 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.870 | 21.023 | 13.180 | 90.00 | 120.72 | 90.00 | -1571.123 eV | 2.66% | 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.