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) | 7.925 | 8.593 | 11.647 | 69.96 | 74.22 | 85.65 | - | - | Download CIF |
| MACE | P-1 (2) | 7.835 | 8.488 | 11.265 | 111.96 | 98.04 | 98.73 | -450.190 eV | 8.24% | Download CIF |
| MACE-OFF | P-1 (2) | 8.019 | 8.357 | 10.798 | 72.82 | 72.02 | 85.66 | -53649.521 kJ/mol | 2.34% | Download CIF |
| UMA Best | P-1 (2) | 7.936 | 8.604 | 11.651 | 69.98 | 74.18 | 85.64 | -449.861 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.903 | 8.633 | 10.528 | 103.99 | 108.20 | 91.56 | -450.225 eV | 8.57% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.958 | 8.595 | 10.727 | 104.06 | 106.79 | 91.51 | -53649.428 kJ/mol | 8.10% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.973 | 8.681 | 11.096 | 104.35 | 106.85 | 91.48 | -449.795 eV | 7.81% | 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.