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) | 8.441 | 22.832 | 13.807 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.920 | 23.451 | 13.997 | 90.00 | 90.00 | 90.00 | -1750.279 eV | 1.71% | Download CIF |
| MACE-OFF | Pbca (61) | 8.139 | 21.901 | 14.443 | 90.00 | 90.00 | 90.00 | -223557.489 kJ/mol | 2.04% | Download CIF |
| UMA Best | Pbca (61) | 8.441 | 22.838 | 13.811 | 90.00 | 90.00 | 90.00 | -1743.820 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.074 | 23.973 | 13.700 | 90.00 | 90.00 | 90.00 | -1750.375 eV | 1.69% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.433 | 23.411 | 13.086 | 90.00 | 90.00 | 90.00 | -223557.110 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.359 | 23.638 | 13.540 | 90.00 | 90.00 | 90.00 | -1743.483 eV | 1.07% | 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.