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 | Pbca (61) | 10.203 | 13.838 | 21.999 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.940 | 13.866 | 21.828 | 90.00 | 90.00 | 90.00 | -1989.290 eV | 0.59% | Download CIF |
| MACE-OFF | Pbca (61) | 10.110 | 13.530 | 21.674 | 90.00 | 90.00 | 90.00 | -244191.826 kJ/mol | 0.77% | Download CIF |
| UMA Best | Pbca (61) | 10.205 | 13.838 | 22.003 | 90.00 | 90.00 | 90.00 | -1982.760 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.829 | 14.014 | 21.244 | 90.00 | 90.00 | 90.00 | -1989.159 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.878 | 13.828 | 20.651 | 90.00 | 90.00 | 90.00 | -244192.244 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.969 | 14.142 | 21.201 | 90.00 | 90.00 | 90.00 | -1982.600 eV | 1.35% | 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.