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) | 9.701 | 12.080 | 9.759 | 90.00 | 93.96 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.389 | 12.194 | 10.142 | 90.00 | 94.62 | 90.00 | -711.005 eV | 1.41% | Download CIF |
| MACE-OFF Best | P21/c (14) | 9.712 | 11.999 | 9.723 | 90.00 | 94.11 | 90.00 | -138375.819 kJ/mol | 0.20% | Download CIF |
| UMA | P21/c (14) | 9.778 | 12.175 | 9.847 | 90.00 | 94.09 | 90.00 | -712.034 eV | 0.43% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.132 | 12.622 | 10.262 | 90.00 | 97.10 | 90.00 | -711.226 eV | 2.88% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.883 | 11.970 | 9.591 | 90.00 | 94.11 | 90.00 | -138375.786 kJ/mol | 0.76% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.749 | 12.228 | 10.059 | 90.00 | 94.25 | 90.00 | -711.917 eV | 0.82% | 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.