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 | C2/c (15) | 28.491 | 9.415 | 18.411 | 90.00 | 108.53 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 28.472 | 9.179 | 18.516 | 90.00 | 109.67 | 90.00 | -3007.737 eV | 0.63% | Download CIF |
| MACE-OFF | C2/c (15) | 28.296 | 9.306 | 18.332 | 90.00 | 108.22 | 90.00 | -348856.347 kJ/mol | 0.41% | Download CIF |
| UMA Best | C2/c (15) | 28.496 | 9.416 | 18.414 | 90.00 | 108.53 | 90.00 | -2993.038 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 28.053 | 9.053 | 18.784 | 90.00 | 109.29 | 90.00 | -3008.178 eV | 1.30% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 27.066 | 9.487 | 18.852 | 90.00 | 110.78 | 90.00 | -348856.663 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | C2/c (15) | 27.403 | 9.531 | 19.048 | 90.00 | 111.05 | 90.00 | -2992.611 eV | 1.65% | 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.