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 | P21/c (14) | 7.051 | 16.354 | 9.042 | 90.00 | 115.08 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.303 | 15.747 | 8.977 | 90.00 | 116.30 | 90.00 | -637.771 eV | 1.45% | Download CIF |
| MACE-OFF | P21/c (14) | 7.083 | 16.009 | 9.108 | 90.00 | 114.46 | 90.00 | -94777.846 kJ/mol | 0.61% | Download CIF |
| UMA Best | P21/c (14) | 7.042 | 16.346 | 9.041 | 90.00 | 115.12 | 90.00 | -635.008 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.211 | 15.947 | 8.658 | 90.00 | 109.69 | 90.00 | -637.684 eV | 2.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.037 | 16.884 | 8.710 | 90.00 | 110.67 | 90.00 | -94777.532 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.122 | 16.916 | 8.903 | 90.00 | 110.75 | 90.00 | -634.783 eV | 1.40% | 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.