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) | 5.509 | 10.866 | 11.475 | 69.55 | 89.43 | 80.60 | - | - | Download CIF |
| MACE | P-1 (2) | 5.545 | 10.408 | 11.358 | 111.79 | 93.08 | 95.01 | -409.113 eV | 6.57% | Download CIF |
| MACE-OFF | P-1 (2) | 5.457 | 10.700 | 11.395 | 110.31 | 90.14 | 98.94 | -58508.889 kJ/mol | 6.07% | Download CIF |
| UMA Best | P-1 (2) | 5.513 | 10.869 | 11.475 | 69.58 | 89.42 | 80.68 | -407.387 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.536 | 10.418 | 11.351 | 111.64 | 94.11 | 94.41 | -409.114 eV | 6.56% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.229 | 11.090 | 11.294 | 107.15 | 98.13 | 100.04 | -58508.765 kJ/mol | 7.54% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.426 | 11.159 | 11.279 | 109.60 | 92.82 | 98.53 | -407.321 eV | 6.67% | 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.