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) | 10.148 | 10.216 | 14.351 | 89.39 | 74.77 | 74.65 | - | - | Download CIF |
| MACE | P-1 (2) | 9.632 | 10.076 | 13.982 | 104.71 | 90.41 | 102.04 | -817.085 eV | 6.91% | Download CIF |
| MACE-OFF | P-1 (2) | 10.086 | 10.107 | 13.983 | 88.60 | 73.30 | 75.92 | -143181.725 kJ/mol | 1.03% | Download CIF |
| UMA Best | P-1 (2) | 10.255 | 10.300 | 14.420 | 89.60 | 74.81 | 74.81 | -818.884 eV | 0.43% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.965 | 10.202 | 13.188 | 95.67 | 98.05 | 102.46 | -816.712 eV | 6.98% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.159 | 10.353 | 13.306 | 90.43 | 98.73 | 101.67 | -143181.458 kJ/mol | 6.27% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.339 | 10.384 | 14.104 | 90.39 | 102.44 | 102.99 | -818.790 eV | 6.15% | 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.