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) | 6.936 | 7.304 | 8.877 | 73.30 | 82.71 | 88.07 | - | - | Download CIF |
| MACE | P-1 (2) | 7.060 | 7.155 | 9.458 | 71.99 | 73.50 | 79.28 | -289.144 eV | 3.51% | Download CIF |
| MACE-OFF | P-1 (2) | 6.921 | 7.381 | 8.748 | 71.97 | 77.17 | 85.21 | -35135.828 kJ/mol | 1.35% | Download CIF |
| UMA Best | P-1 (2) | 6.989 | 7.321 | 8.913 | 73.34 | 82.61 | 87.87 | -287.959 eV | 0.27% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.093 | 7.189 | 9.493 | 70.98 | 73.11 | 78.36 | -289.147 eV | 3.80% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.169 | 7.702 | 9.084 | 69.69 | 79.38 | 65.59 | -35135.795 kJ/mol | 4.58% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.127 | 7.711 | 9.031 | 70.93 | 82.04 | 73.43 | -287.711 eV | 3.31% | 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.