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) | 15.831 | 7.057 | 11.133 | 90.00 | 132.07 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 15.712 | 6.857 | 10.184 | 90.00 | 130.10 | 90.00 | -581.360 eV | 2.20% | Download CIF |
| MACE-OFF Best | Cc (9) | 15.761 | 6.980 | 11.098 | 90.00 | 131.89 | 90.00 | -107800.476 kJ/mol | 0.33% | Download CIF |
| UMA | Cc (9) | 15.988 | 7.129 | 11.275 | 90.00 | 132.18 | 90.00 | -577.603 eV | 0.56% | Download CIF |
| GAFF+MACE | Cc (9) | 15.739 | 6.850 | 10.188 | 90.00 | 130.09 | 90.00 | -581.358 eV | 2.18% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 15.497 | 6.958 | 10.702 | 90.00 | 129.94 | 90.00 | -107800.555 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | Cc (9) | 15.953 | 7.144 | 11.147 | 90.00 | 131.36 | 90.00 | -577.544 eV | 0.42% | 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.