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) | 6.796 | 8.405 | 11.665 | 76.51 | 81.13 | 80.60 | - | - | Download CIF |
| MACE | P-1 (2) | 6.680 | 8.406 | 11.463 | 76.14 | 80.58 | 80.71 | -445.409 eV | 0.67% | Download CIF |
| MACE-OFF | P-1 (2) | 6.670 | 8.194 | 11.299 | 77.71 | 81.06 | 81.70 | -47830.790 kJ/mol | 1.47% | Download CIF |
| UMA Best | P-1 (2) | 6.803 | 8.408 | 11.671 | 76.53 | 81.16 | 80.60 | -443.367 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.594 | 8.210 | 11.541 | 76.32 | 82.75 | 86.46 | -445.425 eV | 1.77% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.700 | 8.020 | 11.466 | 77.67 | 81.30 | 82.44 | -47830.777 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.819 | 8.092 | 11.882 | 77.77 | 81.56 | 82.31 | -443.299 eV | 1.30% | 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.