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) | 5.043 | 9.760 | 12.363 | 90.00 | 101.06 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.855 | 7.698 | 13.772 | 90.00 | 91.37 | 90.00 | -389.315 eV | 9.00% | Download CIF |
| MACE-OFF Best | P21/c (14) | 5.099 | 9.499 | 12.187 | 90.00 | 101.05 | 90.00 | -70631.847 kJ/mol | 0.87% | Download CIF |
| UMA | P21/c (14) | 5.125 | 10.064 | 12.528 | 90.00 | 100.86 | 90.00 | -388.980 eV | 1.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.884 | 7.737 | 13.624 | 90.00 | 92.03 | 90.00 | -389.316 eV | 8.77% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.999 | 8.046 | 13.670 | 90.00 | 99.67 | 90.00 | -70631.974 kJ/mol | 4.96% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.311 | 8.500 | 13.519 | 90.00 | 97.43 | 90.00 | -388.882 eV | 4.93% | 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.