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 | P-1 (2) | 6.867 | 7.141 | 11.440 | 85.40 | 77.68 | 70.50 | - | - | Download CIF |
| MACE | P-1 (2) | 6.697 | 6.903 | 11.247 | 81.77 | 81.83 | 66.17 | -335.902 eV | 2.37% | Download CIF |
| MACE-OFF | P-1 (2) | 6.762 | 7.022 | 10.873 | 84.09 | 79.91 | 69.87 | -32418.978 kJ/mol | 1.75% | Download CIF |
| UMA Best | P-1 (2) | 6.878 | 7.147 | 11.462 | 85.28 | 77.75 | 70.49 | -334.743 eV | 0.09% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.265 | 6.645 | 11.377 | 82.87 | 77.38 | 77.72 | -335.823 eV | 3.64% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.540 | 6.578 | 11.562 | 89.64 | 74.85 | 78.23 | -32418.847 kJ/mol | 3.65% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.656 | 6.738 | 11.947 | 88.81 | 74.91 | 77.49 | -334.602 eV | 3.41% | 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.