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) | 6.321 | 6.953 | 12.559 | 78.05 | 82.49 | 76.31 | - | - | Download CIF |
| MACE | P-1 (2) | 5.910 | 7.432 | 12.360 | 76.21 | 82.01 | 77.18 | -370.604 eV | 2.79% | Download CIF |
| MACE-OFF | P-1 (2) | 6.251 | 6.902 | 12.411 | 77.97 | 82.09 | 76.19 | -46221.393 kJ/mol | 0.56% | Download CIF |
| UMA Best | P-1 (2) | 6.266 | 6.944 | 12.583 | 78.01 | 82.64 | 76.44 | -369.775 eV | 0.23% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.177 | 7.026 | 12.493 | 101.68 | 98.51 | 100.29 | -370.780 eV | 6.54% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.192 | 6.959 | 12.317 | 75.30 | 82.60 | 82.49 | -46221.386 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.184 | 7.094 | 12.546 | 75.00 | 83.36 | 79.44 | -369.757 eV | 1.37% | 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.