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) | 6.854 | 8.911 | 12.325 | 109.71 | 91.31 | 103.08 | - | - | Download CIF |
| MACE | P-1 (2) | 7.070 | 8.726 | 11.832 | 109.48 | 91.55 | 104.09 | -467.997 eV | 1.67% | Download CIF |
| MACE-OFF | P-1 (2) | 6.658 | 8.729 | 12.152 | 109.60 | 91.42 | 103.10 | -47885.267 kJ/mol | 1.07% | Download CIF |
| UMA Best | P-1 (2) | 6.840 | 8.842 | 12.302 | 109.50 | 91.25 | 103.23 | -466.152 eV | 0.23% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.128 | 8.740 | 11.862 | 107.69 | 91.51 | 103.49 | -467.949 eV | 1.85% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.617 | 8.771 | 11.981 | 108.41 | 91.17 | 102.57 | -47885.281 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.817 | 8.884 | 12.171 | 108.67 | 90.99 | 102.73 | -466.125 eV | 0.51% | 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.