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) | 6.756 | 9.350 | 9.697 | 108.10 | 91.72 | 96.31 | - | - | Download CIF |
| MACE | P-1 (2) | 6.518 | 8.606 | 9.124 | 102.26 | 95.02 | 93.90 | -399.223 eV | 3.97% | Download CIF |
| MACE-OFF | P-1 (2) | 6.663 | 9.127 | 9.402 | 106.32 | 93.06 | 95.43 | -44761.685 kJ/mol | 1.50% | Download CIF |
| UMA Best | P-1 (2) | 6.759 | 9.355 | 9.703 | 108.08 | 91.71 | 96.31 | -396.856 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.626 | 9.092 | 10.003 | 68.76 | 83.93 | 84.93 | -398.641 eV | 6.73% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.552 | 9.363 | 9.917 | 67.33 | 82.43 | 87.25 | -44761.574 kJ/mol | 6.38% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.777 | 9.670 | 10.078 | 66.74 | 85.60 | 87.19 | -396.664 eV | 6.52% | 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.