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 | P1 (1) | 6.717 | 7.176 | 12.147 | 99.02 | 99.36 | 91.87 | - | - | Download CIF |
| MACE | P1 (1) | 6.660 | 6.925 | 12.031 | 99.28 | 100.12 | 91.44 | -369.474 eV | 1.02% | Download CIF |
| MACE-OFF | P1 (1) | 6.585 | 7.068 | 12.033 | 99.16 | 98.83 | 91.33 | -45635.715 kJ/mol | 0.85% | Download CIF |
| UMA Best | P1 (1) | 6.719 | 7.183 | 12.168 | 99.04 | 99.35 | 91.83 | -367.361 eV | 0.06% | Download CIF |
| GAFF+MACE | P1 (1) | 6.619 | 6.881 | 12.158 | 99.06 | 101.98 | 90.15 | -369.474 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 6.473 | 6.962 | 12.270 | 81.10 | 78.44 | 89.31 | -45635.713 kJ/mol | 5.11% | Download CIF |
| GAFF+UMA | P1 (1) | 6.526 | 7.071 | 12.457 | 81.95 | 77.42 | 89.53 | -367.356 eV | 4.97% | 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.