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) | 4.608 | 10.422 | 26.447 | 90.00 | 90.43 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.580 | 10.394 | 26.254 | 90.00 | 90.02 | 90.00 | -876.511 eV | 0.30% | Download CIF |
| MACE-OFF | P21/c (14) | 4.333 | 10.460 | 26.541 | 90.00 | 91.07 | 90.00 | -105863.882 kJ/mol | 1.17% | Download CIF |
| UMA Best | P21/c (14) | 4.601 | 10.397 | 26.497 | 90.00 | 90.47 | 90.00 | -875.019 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.715 | 10.056 | 26.275 | 90.00 | 90.57 | 90.00 | -876.500 eV | 1.09% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.359 | 8.667 | 26.142 | 90.00 | 95.31 | 90.00 | -105863.767 kJ/mol | 6.17% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.409 | 8.884 | 26.339 | 90.00 | 93.84 | 90.00 | -874.806 eV | 5.74% | 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.