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 | P-1 (2) | 7.359 | 10.056 | 12.901 | 90.33 | 91.73 | 107.58 | - | - | Download CIF |
| MACE | P-1 (2) | 7.093 | 9.820 | 12.558 | 89.32 | 84.59 | 70.86 | -589.067 eV | 5.59% | Download CIF |
| MACE-OFF | P-1 (2) | 7.196 | 9.676 | 12.755 | 90.16 | 92.62 | 107.55 | -69696.465 kJ/mol | 1.29% | Download CIF |
| UMA Best | P-1 (2) | 7.344 | 10.045 | 12.876 | 90.16 | 91.88 | 107.70 | -585.567 eV | 0.12% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.111 | 9.825 | 12.461 | 89.46 | 85.24 | 70.31 | -589.041 eV | 5.65% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.230 | 9.704 | 12.676 | 90.10 | 92.38 | 107.81 | -69696.460 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.283 | 9.892 | 12.819 | 89.51 | 88.94 | 71.24 | -585.563 eV | 4.25% | 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.