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) | 7.749 | 13.107 | 13.213 | 113.36 | 101.64 | 95.88 | - | - | Download CIF |
| MACE | P-1 (2) | 7.730 | 13.063 | 13.193 | 113.55 | 101.50 | 95.59 | -782.301 eV | 0.18% | Download CIF |
| MACE-OFF | P-1 (2) | 7.632 | 12.647 | 12.798 | 112.85 | 101.56 | 95.65 | -75268.900 kJ/mol | 1.44% | Download CIF |
| UMA Best | P-1 (2) | 7.754 | 13.111 | 13.219 | 113.35 | 101.63 | 95.88 | -781.062 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.685 | 12.912 | 13.300 | 115.44 | 102.92 | 90.86 | -782.143 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.607 | 12.648 | 13.036 | 114.26 | 102.28 | 92.30 | -75268.831 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.728 | 12.927 | 13.353 | 114.95 | 103.11 | 92.11 | -780.994 eV | 1.08% | 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.