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) | 9.820 | 11.619 | 6.884 | 90.00 | 103.22 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 9.820 | 11.619 | 6.884 | 90.00 | 103.22 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 9.405 | 11.425 | 6.978 | 90.00 | 102.61 | 90.00 | -75025.835 kJ/mol | 1.27% | Download CIF |
| UMA | P21/c (14) | 9.930 | 11.752 | 6.967 | 90.00 | 103.60 | 90.00 | -502.730 eV | 0.62% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.260 | 11.716 | 7.329 | 90.00 | 104.89 | 90.00 | -504.203 eV | 2.32% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.985 | 12.180 | 7.149 | 90.00 | 105.80 | 90.00 | -75025.357 kJ/mol | 3.10% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.406 | 12.472 | 7.196 | 90.00 | 107.27 | 90.00 | -502.420 eV | 3.06% | 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.