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) | 5.074 | 5.673 | 11.686 | 99.71 | 94.62 | 102.75 | - | - | Download CIF |
| MACE | P1 (1) | 5.041 | 5.438 | 11.583 | 100.84 | 100.69 | 98.58 | -222.691 eV | 2.00% | Download CIF |
| MACE-OFF | P1 (1) | 4.838 | 5.878 | 11.176 | 98.58 | 90.59 | 104.83 | -29427.791 kJ/mol | 2.77% | Download CIF |
| UMA | P1 (1) | 4.932 | 5.952 | 11.454 | 99.52 | 90.54 | 104.67 | -221.337 eV | 2.19% | Download CIF |
| GAFF+MACE | P1 (1) | 5.133 | 5.372 | 11.473 | 100.74 | 99.21 | 97.87 | -222.698 eV | 2.35% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 4.925 | 5.786 | 11.099 | 102.84 | 99.55 | 100.09 | -29428.014 kJ/mol | 2.65% | Download CIF |
| GAFF+UMA Best | P1 (1) | 4.998 | 5.806 | 11.379 | 101.16 | 96.68 | 100.31 | -221.708 eV | 1.63% | 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.