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) | 10.630 | 19.607 | 19.011 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.590 | 19.178 | 19.021 | 90.00 | 90.00 | 90.00 | -2634.197 eV | 0.43% | Download CIF |
| MACE-OFF | Pbca (61) | 10.537 | 19.359 | 18.371 | 90.00 | 90.00 | 90.00 | -272363.278 kJ/mol | 0.92% | Download CIF |
| UMA Best | Pbca (61) | 10.608 | 19.625 | 18.837 | 90.00 | 90.00 | 90.00 | -2628.340 eV | 0.20% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.198 | 19.540 | 19.400 | 90.00 | 90.00 | 90.00 | -2633.503 eV | 1.08% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.167 | 19.118 | 18.752 | 90.00 | 90.00 | 90.00 | -272362.964 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | Pbca (61) | 10.252 | 19.419 | 19.426 | 90.00 | 90.00 | 90.00 | -2627.796 eV | 1.11% | 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.