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 | Cc (9) | 5.321 | 21.200 | 6.910 | 90.00 | 109.24 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 5.506 | 21.947 | 6.598 | 90.00 | 113.97 | 90.00 | -448.467 eV | 2.36% | Download CIF |
| MACE-OFF Best | Cc (9) | 5.289 | 21.666 | 6.854 | 90.00 | 109.18 | 90.00 | -81662.366 kJ/mol | 0.61% | Download CIF |
| UMA | Cc (9) | 5.349 | 21.515 | 7.088 | 90.00 | 109.27 | 90.00 | -447.881 eV | 0.77% | Download CIF |
| GAFF+MACE | Cc (9) | 5.611 | 21.939 | 6.507 | 90.00 | 115.22 | 90.00 | -448.485 eV | 3.01% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 5.393 | 21.904 | 6.702 | 90.00 | 110.44 | 90.00 | -81662.267 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | Cc (9) | 5.354 | 22.020 | 6.953 | 90.00 | 109.79 | 90.00 | -447.775 eV | 0.90% | 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.