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) | 8.541 | 11.512 | 13.437 | 113.89 | 94.83 | 91.96 | - | - | Download CIF |
| MACE | P-1 (2) | 8.446 | 11.364 | 13.517 | 114.24 | 96.56 | 92.63 | -831.937 eV | 0.75% | Download CIF |
| MACE-OFF | P-1 (2) | 8.368 | 11.322 | 13.069 | 113.90 | 94.41 | 91.51 | -89430.917 kJ/mol | 1.15% | Download CIF |
| UMA Best | P-1 (2) | 8.547 | 11.517 | 13.443 | 113.88 | 94.82 | 91.97 | -828.510 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.385 | 11.150 | 13.719 | 67.39 | 78.91 | 87.34 | -831.970 eV | 7.38% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.060 | 11.427 | 13.465 | 113.85 | 95.17 | 91.10 | -89430.902 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.222 | 11.630 | 13.862 | 114.24 | 96.72 | 90.38 | -828.468 eV | 1.68% | 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.