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) | 8.698 | 22.816 | 7.431 | 90.00 | 93.85 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.698 | 22.998 | 7.404 | 90.00 | 93.73 | 90.00 | -1037.943 eV | 0.21% | Download CIF |
| MACE-OFF | P21/c (14) | 8.609 | 22.347 | 7.364 | 90.00 | 94.34 | 90.00 | -122620.037 kJ/mol | 0.71% | Download CIF |
| UMA Best | P21/c (14) | 8.706 | 22.833 | 7.434 | 90.00 | 93.85 | 90.00 | -1033.142 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.675 | 24.028 | 7.003 | 90.00 | 91.71 | 90.00 | -1037.845 eV | 2.09% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.522 | 23.303 | 7.092 | 90.00 | 92.32 | 90.00 | -122619.946 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.637 | 24.029 | 7.099 | 90.00 | 91.99 | 90.00 | -1032.963 eV | 1.92% | 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.