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) | 9.825 | 9.830 | 12.255 | 93.86 | 104.30 | 101.44 | - | - | Download CIF |
| MACE | P-1 (2) | 9.629 | 9.652 | 11.853 | 104.45 | 94.05 | 100.09 | -755.228 eV | 3.24% | Download CIF |
| MACE-OFF | P-1 (2) | 9.544 | 9.662 | 11.904 | 94.47 | 104.17 | 100.81 | -75138.954 kJ/mol | 1.37% | Download CIF |
| UMA Best | P-1 (2) | 9.830 | 9.837 | 12.262 | 93.87 | 104.30 | 101.42 | -752.094 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.413 | 9.654 | 11.663 | 94.90 | 101.45 | 98.30 | -755.245 eV | 2.46% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.214 | 9.556 | 11.743 | 95.88 | 100.84 | 96.80 | -75139.000 kJ/mol | 3.13% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.496 | 9.808 | 11.816 | 95.71 | 100.17 | 97.14 | -752.034 eV | 2.14% | 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.