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) | 19.461 | 8.787 | 11.330 | 90.00 | 107.00 | 90.00 | - | - | Download CIF |
| MACE Best | Cc (9) | 19.522 | 8.836 | 11.481 | 90.00 | 107.19 | 90.00 | -1241.942 eV | 0.39% | Download CIF |
| MACE-OFF | Cc (9) | 18.835 | 9.049 | 10.893 | 90.00 | 107.01 | 90.00 | -205828.080 kJ/mol | 1.68% | Download CIF |
| UMA | Cc (9) | 20.063 | 8.991 | 11.282 | 90.00 | 106.38 | 90.00 | -1231.155 eV | 1.03% | Download CIF |
| GAFF+MACE | Cc (9) | 19.588 | 8.777 | 11.630 | 90.00 | 106.62 | 90.00 | -1241.961 eV | 0.60% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 18.851 | 9.052 | 10.900 | 90.00 | 107.07 | 90.00 | -205828.080 kJ/mol | 1.66% | Download CIF |
| GAFF+UMA | Cc (9) | 20.249 | 9.009 | 11.197 | 90.00 | 106.06 | 90.00 | -1231.154 eV | 1.38% | 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.