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 | P-1 (2) | 10.130 | 15.013 | 15.107 | 86.44 | 84.34 | 88.61 | - | - | Download CIF |
| MACE | P-1 (2) | 9.996 | 14.593 | 15.006 | 85.38 | 88.86 | 84.53 | -1543.367 eV | 1.69% | Download CIF |
| MACE-OFF | P-1 (2) | 9.879 | 14.644 | 14.761 | 85.66 | 88.67 | 84.61 | -168829.800 kJ/mol | 2.05% | Download CIF |
| UMA Best | P-1 (2) | 10.095 | 14.959 | 15.042 | 86.14 | 84.31 | 88.60 | -1536.443 eV | 0.22% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.009 | 14.591 | 14.998 | 85.29 | 88.77 | 84.51 | -1543.365 eV | 1.68% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.931 | 14.655 | 14.774 | 85.47 | 88.64 | 84.28 | -168829.776 kJ/mol | 1.98% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.110 | 14.929 | 14.965 | 85.91 | 88.69 | 84.12 | -1536.437 eV | 1.15% | 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.