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) | 7.813 | 8.666 | 17.990 | 90.00 | 100.52 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.447 | 8.241 | 18.393 | 90.00 | 106.92 | 90.00 | -741.208 eV | 2.56% | Download CIF |
| MACE-OFF | P21/c (14) | 7.560 | 8.590 | 17.886 | 90.00 | 101.93 | 90.00 | -119059.945 kJ/mol | 0.91% | Download CIF |
| UMA Best | P21/c (14) | 7.816 | 8.669 | 18.001 | 90.00 | 100.51 | 90.00 | -736.488 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.980 | 8.691 | 16.149 | 90.00 | 94.13 | 90.00 | -739.646 eV | 2.70% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.248 | 8.560 | 16.459 | 90.00 | 97.35 | 90.00 | -119059.352 kJ/mol | 2.84% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.482 | 8.882 | 16.212 | 90.00 | 95.43 | 90.00 | -735.635 eV | 3.96% | 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.