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) | 3.952 | 21.870 | 12.864 | 90.00 | 95.60 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.956 | 21.942 | 13.182 | 90.00 | 91.69 | 90.00 | -738.111 eV | 0.84% | Download CIF |
| MACE-OFF | P21/c (14) | 3.847 | 21.787 | 12.794 | 90.00 | 95.55 | 90.00 | -92860.541 kJ/mol | 0.60% | Download CIF |
| UMA Best | P21/c (14) | 3.967 | 22.015 | 12.942 | 90.00 | 95.58 | 90.00 | -736.561 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.917 | 19.596 | 14.382 | 90.00 | 97.63 | 90.00 | -738.511 eV | 4.04% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.616 | 21.083 | 13.798 | 90.00 | 91.93 | 90.00 | -92859.997 kJ/mol | 3.56% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.801 | 21.963 | 13.746 | 90.00 | 92.91 | 90.00 | -736.357 eV | 2.10% | 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.