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) | 7.113 | 12.084 | 15.694 | 90.00 | 114.30 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.265 | 12.099 | 15.587 | 90.00 | 111.20 | 90.00 | -842.087 eV | 0.78% | Download CIF |
| MACE-OFF Best | P21/c (14) | 7.094 | 12.011 | 15.677 | 90.00 | 114.63 | 90.00 | -111222.357 kJ/mol | 0.20% | Download CIF |
| UMA | P21/c (14) | 7.182 | 12.129 | 15.666 | 90.00 | 112.20 | 90.00 | -839.498 eV | 0.45% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.270 | 12.099 | 15.591 | 90.00 | 111.29 | 90.00 | -842.086 eV | 0.78% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.157 | 12.069 | 15.655 | 90.00 | 115.92 | 90.00 | -111222.345 kJ/mol | 0.32% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.166 | 12.143 | 15.737 | 90.00 | 115.49 | 90.00 | -839.458 eV | 0.36% | 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.