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) | 4.584 | 9.684 | 9.929 | 90.78 | 96.15 | 98.95 | - | - | Download CIF |
| MACE | P-1 (2) | 5.149 | 9.067 | 9.488 | 92.79 | 100.24 | 98.23 | -281.234 eV | 4.49% | Download CIF |
| MACE-OFF Best | P-1 (2) | 4.262 | 9.981 | 10.094 | 92.58 | 97.17 | 98.95 | -43026.932 kJ/mol | 2.22% | Download CIF |
| UMA | P-1 (2) | 4.624 | 9.695 | 9.869 | 89.76 | 83.45 | 80.94 | -280.746 eV | 3.20% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.375 | 7.401 | 11.432 | 101.51 | 93.98 | 105.63 | -281.092 eV | 11.14% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.246 | 7.367 | 11.911 | 72.65 | 81.47 | 69.81 | -43026.928 kJ/mol | 15.46% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.129 | 7.700 | 11.607 | 102.71 | 94.48 | 108.02 | -280.674 eV | 10.31% | 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.