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) | 19.473 | 7.768 | 25.885 | 90.00 | 130.67 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 19.473 | 7.768 | 25.885 | 90.00 | 130.67 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 19.288 | 7.658 | 25.968 | 90.00 | 131.21 | 90.00 | -222645.769 kJ/mol | 0.50% | Download CIF |
| UMA | P21/c (14) | 19.479 | 7.769 | 25.896 | 90.00 | 130.68 | 90.00 | -1981.353 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 19.473 | 7.768 | 25.885 | 90.00 | 130.67 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 18.791 | 8.413 | 23.919 | 90.00 | 127.86 | 90.00 | -222643.458 kJ/mol | 3.49% | Download CIF |
| GAFF+UMA | P21/c (14) | 19.373 | 8.394 | 23.879 | 90.00 | 127.42 | 90.00 | -1979.215 eV | 3.02% | 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.