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) | 8.199 | 9.449 | 12.812 | 68.79 | 74.84 | 68.45 | - | - | Download CIF |
| MACE | P-1 (2) | 8.261 | 9.675 | 12.662 | 69.56 | 88.24 | 66.60 | -581.325 eV | 2.20% | Download CIF |
| MACE-OFF | P-1 (2) | 8.308 | 9.365 | 12.362 | 71.05 | 72.98 | 67.60 | -69408.416 kJ/mol | 1.42% | Download CIF |
| UMA Best | P-1 (2) | 8.256 | 9.475 | 12.865 | 68.93 | 74.97 | 68.75 | -578.606 eV | 0.28% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.387 | 9.764 | 12.728 | 98.45 | 106.51 | 111.85 | -581.162 eV | 10.75% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.434 | 8.994 | 12.461 | 73.37 | 71.12 | 67.50 | -69408.439 kJ/mol | 2.59% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.454 | 9.325 | 13.029 | 69.45 | 89.52 | 65.08 | -578.565 eV | 2.75% | 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.