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) | 9.761 | 8.919 | 9.444 | 90.00 | 97.55 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.296 | 7.646 | 9.648 | 90.00 | 98.09 | 90.00 | -526.886 eV | 5.41% | Download CIF |
| MACE-OFF Best | P21/c (14) | 9.731 | 8.901 | 9.369 | 90.00 | 98.77 | 90.00 | -90389.696 kJ/mol | 0.33% | Download CIF |
| UMA | P21/c (14) | 9.895 | 8.937 | 9.541 | 90.00 | 97.67 | 90.00 | -524.401 eV | 0.44% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.271 | 7.664 | 9.640 | 90.00 | 98.05 | 90.00 | -526.882 eV | 5.32% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.640 | 8.931 | 9.435 | 90.00 | 99.72 | 90.00 | -90389.706 kJ/mol | 0.45% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.191 | 8.825 | 9.588 | 90.00 | 97.13 | 90.00 | -524.419 eV | 1.20% | 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.