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) | 7.967 | 8.467 | 9.573 | 71.77 | 88.97 | 64.73 | - | - | Download CIF |
| MACE | P-1 (2) | 7.827 | 8.304 | 9.230 | 71.71 | 88.34 | 65.07 | -380.375 eV | 1.31% | Download CIF |
| MACE-OFF | P-1 (2) | 7.855 | 8.260 | 9.251 | 71.72 | 89.33 | 65.13 | -42686.699 kJ/mol | 1.28% | Download CIF |
| UMA Best | P-1 (2) | 7.971 | 8.471 | 9.577 | 71.76 | 88.99 | 64.72 | -378.386 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.408 | 8.379 | 9.426 | 105.20 | 91.29 | 112.51 | -380.239 eV | 9.33% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.694 | 8.239 | 9.250 | 102.75 | 92.61 | 113.78 | -42686.671 kJ/mol | 9.33% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.712 | 8.543 | 9.661 | 104.51 | 91.29 | 113.71 | -378.248 eV | 8.61% | 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.