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) | 7.029 | 13.500 | 17.927 | 91.88 | 93.43 | 91.55 | - | - | Download CIF |
| MACE | P-1 (2) | 6.986 | 13.196 | 17.691 | 91.51 | 93.49 | 91.57 | -1118.898 eV | 0.74% | Download CIF |
| MACE-OFF | P-1 (2) | 6.707 | 13.462 | 17.814 | 91.64 | 93.42 | 91.40 | -136388.602 kJ/mol | 0.95% | Download CIF |
| UMA Best | P-1 (2) | 7.029 | 13.507 | 17.932 | 91.88 | 93.43 | 91.55 | -1113.226 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.920 | 13.166 | 17.735 | 91.06 | 93.71 | 90.82 | -1118.883 eV | 1.02% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.672 | 13.285 | 17.771 | 91.04 | 93.03 | 90.82 | -136388.674 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.889 | 13.484 | 17.984 | 88.71 | 86.19 | 89.14 | -1113.231 eV | 1.59% | 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.