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 | P21/c (14) | 6.208 | 8.683 | 11.651 | 90.00 | 102.31 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.286 | 9.034 | 10.458 | 90.00 | 108.12 | 90.00 | -406.830 eV | 3.13% | Download CIF |
| MACE-OFF | P21/c (14) | 6.249 | 7.677 | 12.606 | 90.00 | 107.75 | 90.00 | -64865.695 kJ/mol | 3.91% | Download CIF |
| UMA Best | P21/c (14) | 6.202 | 8.769 | 11.745 | 90.00 | 101.94 | 90.00 | -402.379 eV | 0.35% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.230 | 8.824 | 10.796 | 90.00 | 106.55 | 90.00 | -406.718 eV | 1.94% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.279 | 7.722 | 12.563 | 90.00 | 110.16 | 90.00 | -64865.615 kJ/mol | 4.07% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.331 | 8.384 | 12.176 | 90.00 | 103.94 | 90.00 | -402.217 eV | 1.81% | 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.