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) | 14.974 | 14.968 | 11.822 | 90.00 | 99.26 | 90.00 | - | - | Download CIF |
| MACE Best | Cc (9) | 14.974 | 14.968 | 11.822 | 90.00 | 99.26 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | Cc (9) | 15.030 | 14.832 | 11.827 | 90.00 | 103.15 | 90.00 | -325609.851 kJ/mol | 0.58% | Download CIF |
| UMA | Cc (9) | 15.155 | 15.165 | 11.991 | 90.00 | 99.01 | 90.00 | -1483.246 eV | 0.68% | Download CIF |
| GAFF+MACE | Cc (9) | 15.125 | 14.844 | 11.230 | 90.00 | 101.17 | 90.00 | -1474.312 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 14.926 | 14.982 | 11.831 | 90.00 | 104.44 | 90.00 | -325609.854 kJ/mol | 0.56% | Download CIF |
| GAFF+UMA | Cc (9) | 14.953 | 15.198 | 12.196 | 90.00 | 99.41 | 90.00 | -1483.188 eV | 0.82% | 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.