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) | 7.579 | 18.069 | 21.553 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.722 | 17.367 | 20.765 | 90.00 | 90.00 | 90.00 | -1968.564 eV | 1.57% | Download CIF |
| MACE-OFF | Pbca (61) | 7.412 | 17.884 | 20.663 | 90.00 | 90.00 | 90.00 | -224307.763 kJ/mol | 1.23% | Download CIF |
| UMA Best | Pbca (61) | 7.571 | 18.005 | 21.436 | 90.00 | 90.00 | 90.00 | -1963.144 eV | 0.17% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.758 | 17.310 | 20.751 | 90.00 | 90.00 | 90.00 | -1968.547 eV | 1.71% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.501 | 17.585 | 20.697 | 90.00 | 90.00 | 90.00 | -224307.870 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.597 | 17.848 | 21.151 | 90.00 | 90.00 | 90.00 | -1963.083 eV | 0.55% | 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.