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) | 9.504 | 10.967 | 9.178 | 90.00 | 94.86 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.089 | 11.872 | 8.337 | 90.00 | 90.48 | 90.00 | -490.424 eV | 4.33% | Download CIF |
| MACE-OFF | P21/c (14) | 8.799 | 10.500 | 9.670 | 90.00 | 96.76 | 90.00 | -82263.637 kJ/mol | 3.02% | Download CIF |
| UMA Best | P21/c (14) | 9.501 | 10.979 | 9.185 | 90.00 | 94.81 | 90.00 | -655.144 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.556 | 10.450 | 9.107 | 90.00 | 92.69 | 90.00 | -656.512 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.805 | 10.670 | 9.535 | 90.00 | 96.29 | 90.00 | -82263.514 kJ/mol | 2.46% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.384 | 10.985 | 9.325 | 90.00 | 94.12 | 90.00 | -655.133 eV | 0.57% | 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.