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 (4) | 10.925 | 8.940 | 11.291 | 90.00 | 116.82 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.829 | 8.848 | 11.133 | 90.00 | 116.93 | 90.00 | -645.287 eV | 0.56% | Download CIF |
| MACE-OFF | P21 (4) | 10.874 | 8.911 | 11.259 | 90.00 | 116.74 | 90.00 | -74574.339 kJ/mol | 0.19% | Download CIF |
| UMA Best | P21 (4) | 10.933 | 8.944 | 11.303 | 90.00 | 116.84 | 90.00 | -643.670 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 10.855 | 8.436 | 10.996 | 90.00 | 113.48 | 90.00 | -645.262 eV | 1.79% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.846 | 8.612 | 10.986 | 90.00 | 113.39 | 90.00 | -74574.313 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P21 (4) | 11.122 | 8.562 | 11.416 | 90.00 | 115.57 | 90.00 | -643.564 eV | 1.30% | 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.