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) | 9.004 | 10.115 | 10.862 | 88.83 | 80.44 | 80.75 | - | - | Download CIF |
| MACE | P-1 (2) | 9.020 | 10.036 | 10.733 | 87.45 | 81.37 | 79.23 | -638.030 eV | 0.71% | Download CIF |
| MACE-OFF | P-1 (2) | 8.767 | 9.798 | 10.486 | 88.32 | 79.57 | 82.70 | -72347.017 kJ/mol | 1.85% | Download CIF |
| UMA Best | P-1 (2) | 9.003 | 10.114 | 10.856 | 88.82 | 80.44 | 80.79 | -634.769 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.323 | 9.873 | 10.554 | 83.19 | 83.61 | 78.83 | -638.054 eV | 2.45% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.658 | 9.734 | 10.720 | 92.88 | 102.94 | 96.84 | -72346.939 kJ/mol | 5.43% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.810 | 9.917 | 10.925 | 91.51 | 101.82 | 97.99 | -634.724 eV | 4.61% | 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.