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) | 7.094 | 7.215 | 8.066 | 106.82 | 100.96 | 91.12 | - | - | Download CIF |
| MACE | P-1 (2) | 7.051 | 7.144 | 7.909 | 106.93 | 98.57 | 91.26 | -252.775 eV | 0.83% | Download CIF |
| MACE-OFF | P-1 (2) | 6.925 | 7.066 | 8.094 | 72.82 | 78.71 | 88.22 | -37068.384 kJ/mol | 6.27% | Download CIF |
| UMA Best | P-1 (2) | 7.119 | 7.235 | 8.081 | 106.80 | 100.70 | 91.07 | -252.011 eV | 0.17% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.046 | 7.114 | 7.956 | 107.77 | 96.05 | 95.83 | -252.781 eV | 1.55% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.834 | 7.066 | 8.132 | 73.67 | 78.47 | 87.84 | -37068.387 kJ/mol | 6.55% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.095 | 7.215 | 8.172 | 104.73 | 99.64 | 95.04 | -251.994 eV | 0.90% | 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.