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) | 29.773 | 4.097 | 20.178 | 90.00 | 122.26 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 28.851 | 4.492 | 18.766 | 90.00 | 122.10 | 90.00 | -1381.991 eV | 3.30% | Download CIF |
| MACE-OFF | C2/c (15) | 29.698 | 4.183 | 18.848 | 90.00 | 121.57 | 90.00 | -202471.346 kJ/mol | 1.56% | Download CIF |
| UMA Best | C2/c (15) | 29.842 | 4.105 | 20.184 | 90.00 | 122.17 | 90.00 | -1378.371 eV | 0.09% | Download CIF |
| GAFF+MACE | C2/c (15) | 29.276 | 4.122 | 19.810 | 90.00 | 122.61 | 90.00 | -1381.581 eV | 0.72% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 29.702 | 4.179 | 18.854 | 90.00 | 121.59 | 90.00 | -202471.345 kJ/mol | 1.53% | Download CIF |
| GAFF+UMA | C2/c (15) | 29.940 | 4.115 | 20.295 | 90.00 | 122.40 | 90.00 | -1378.310 eV | 0.28% | 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.