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) | 7.026 | 7.598 | 13.365 | 97.54 | 102.67 | 96.46 | - | - | Download CIF |
| MACE | P-1 (2) | 6.881 | 7.631 | 13.523 | 97.97 | 103.71 | 95.80 | -478.524 eV | 0.81% | Download CIF |
| MACE-OFF Best | P-1 (2) | 7.009 | 7.580 | 13.312 | 97.71 | 102.85 | 96.46 | -60045.488 kJ/mol | 0.18% | Download CIF |
| UMA | P-1 (2) | 7.073 | 7.626 | 13.424 | 97.43 | 102.65 | 96.45 | -476.423 eV | 0.26% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.818 | 7.666 | 13.559 | 97.93 | 104.09 | 95.17 | -478.526 eV | 1.17% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.973 | 7.702 | 12.895 | 97.07 | 103.73 | 96.06 | -60045.484 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.060 | 7.800 | 13.092 | 96.09 | 104.24 | 96.55 | -476.351 eV | 1.15% | 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.