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) | 7.755 | 17.229 | 9.779 | 90.00 | 105.60 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.913 | 16.676 | 9.265 | 90.00 | 98.45 | 90.00 | -819.009 eV | 2.41% | Download CIF |
| MACE-OFF | P21/c (14) | 7.674 | 16.418 | 9.810 | 90.00 | 108.21 | 90.00 | -93104.764 kJ/mol | 1.25% | Download CIF |
| UMA Best | P21/c (14) | 7.726 | 17.177 | 9.721 | 90.00 | 106.31 | 90.00 | -817.671 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.970 | 16.492 | 9.426 | 90.00 | 103.39 | 90.00 | -818.489 eV | 1.98% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.917 | 16.262 | 9.570 | 90.00 | 107.62 | 90.00 | -93104.847 kJ/mol | 1.83% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.992 | 16.554 | 9.619 | 90.00 | 104.92 | 90.00 | -817.589 eV | 1.50% | 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.