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) | 7.526 | 8.057 | 13.932 | 92.94 | 92.93 | 115.65 | - | - | Download CIF |
| MACE | P-1 (2) | 7.371 | 7.808 | 13.712 | 94.14 | 91.86 | 114.01 | -541.347 eV | 1.49% | Download CIF |
| MACE-OFF | P-1 (2) | 7.420 | 7.897 | 13.742 | 92.52 | 92.52 | 115.65 | -64111.487 kJ/mol | 0.87% | Download CIF |
| UMA Best | P-1 (2) | 7.527 | 8.059 | 13.940 | 92.92 | 92.92 | 115.64 | -537.558 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.328 | 7.733 | 13.722 | 94.73 | 91.51 | 112.84 | -541.356 eV | 1.92% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.371 | 7.738 | 13.877 | 90.67 | 92.43 | 114.47 | -64111.459 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.481 | 8.074 | 13.963 | 93.23 | 92.89 | 115.24 | -537.526 eV | 0.24% | 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.