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) | 6.917 | 10.694 | 14.206 | 73.17 | 81.00 | 71.94 | - | - | Download CIF |
| MACE | P-1 (2) | 7.230 | 10.653 | 13.460 | 72.48 | 80.84 | 70.91 | -644.600 eV | 1.87% | Download CIF |
| MACE-OFF | P-1 (2) | 6.846 | 10.539 | 13.920 | 72.77 | 81.30 | 71.99 | -63737.110 kJ/mol | 0.82% | Download CIF |
| UMA Best | P-1 (2) | 6.968 | 10.722 | 14.245 | 73.18 | 80.95 | 71.81 | -641.728 eV | 0.23% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.513 | 10.254 | 13.412 | 70.13 | 76.76 | 75.69 | -644.637 eV | 4.07% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.371 | 10.588 | 13.384 | 102.51 | 102.93 | 108.73 | -63737.044 kJ/mol | 10.38% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.594 | 10.682 | 13.723 | 101.74 | 103.80 | 109.15 | -641.635 eV | 10.42% | 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.