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) | 6.969 | 10.569 | 11.092 | 75.34 | 78.69 | 82.24 | - | - | Download CIF |
| MACE | P-1 (2) | 7.076 | 10.268 | 10.816 | 74.67 | 78.86 | 83.60 | -504.670 eV | 1.35% | Download CIF |
| MACE-OFF | P-1 (2) | 6.929 | 10.379 | 10.905 | 74.42 | 78.26 | 81.65 | -64275.785 kJ/mol | 0.85% | Download CIF |
| UMA Best | P-1 (2) | 6.975 | 10.579 | 11.100 | 75.34 | 78.67 | 82.22 | -504.460 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.210 | 10.296 | 11.115 | 71.74 | 71.92 | 75.08 | -504.572 eV | 2.67% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.024 | 10.285 | 11.113 | 100.02 | 108.14 | 101.82 | -64275.799 kJ/mol | 7.44% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.222 | 10.417 | 11.188 | 72.69 | 73.12 | 78.37 | -504.409 eV | 2.11% | 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.