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) | 10.010 | 7.237 | 14.883 | 90.00 | 119.26 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.765 | 7.320 | 14.722 | 90.00 | 120.04 | 90.00 | -645.977 eV | 0.85% | Download CIF |
| MACE-OFF | P21/c (14) | 9.925 | 7.110 | 14.662 | 90.00 | 119.96 | 90.00 | -74555.377 kJ/mol | 0.74% | Download CIF |
| UMA Best | P21/c (14) | 9.984 | 7.169 | 14.788 | 90.00 | 119.28 | 90.00 | -644.743 eV | 0.31% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.555 | 7.663 | 14.126 | 90.00 | 118.40 | 90.00 | -646.030 eV | 2.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.666 | 7.215 | 14.391 | 90.00 | 118.82 | 90.00 | -74555.356 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.816 | 7.226 | 14.693 | 90.00 | 118.65 | 90.00 | -644.691 eV | 0.62% | 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.