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) | 6.295 | 10.072 | 20.377 | 84.48 | 89.57 | 83.10 | - | - | Download CIF |
| MACE | P-1 (2) | 6.140 | 9.852 | 19.712 | 95.01 | 90.72 | 98.63 | -844.111 eV | 3.84% | Download CIF |
| MACE-OFF | P-1 (2) | 6.012 | 10.051 | 19.398 | 94.65 | 92.75 | 98.30 | -93757.303 kJ/mol | 4.23% | Download CIF |
| UMA Best | P-1 (2) | 6.229 | 10.060 | 20.208 | 95.07 | 90.31 | 96.97 | -840.946 eV | 2.67% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.055 | 10.088 | 19.209 | 94.99 | 92.90 | 99.38 | -844.129 eV | 4.41% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.013 | 10.178 | 19.219 | 94.60 | 93.29 | 98.41 | -93757.300 kJ/mol | 4.57% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.185 | 10.357 | 19.692 | 94.78 | 92.71 | 98.49 | -840.892 eV | 3.99% | 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.