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) | 9.676 | 10.486 | 14.380 | 98.78 | 98.64 | 109.68 | - | - | Download CIF |
| MACE | P-1 (2) | 9.461 | 10.224 | 14.053 | 98.82 | 98.82 | 109.82 | -856.023 eV | 1.20% | Download CIF |
| MACE-OFF | P-1 (2) | 9.465 | 10.173 | 14.009 | 97.93 | 97.12 | 109.54 | -103593.812 kJ/mol | 1.53% | Download CIF |
| UMA Best | P-1 (2) | 9.569 | 10.424 | 14.292 | 98.36 | 98.01 | 110.06 | -853.280 eV | 0.52% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.389 | 10.230 | 13.932 | 99.85 | 99.32 | 108.26 | -856.031 eV | 1.72% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.320 | 10.159 | 13.896 | 99.83 | 97.00 | 107.16 | -103593.887 kJ/mol | 2.18% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.430 | 10.490 | 14.199 | 100.34 | 97.70 | 107.95 | -853.073 eV | 1.03% | 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.