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) | 7.119 | 7.484 | 10.735 | 105.98 | 98.37 | 109.59 | - | - | Download CIF |
| MACE | P-1 (2) | 6.972 | 7.356 | 10.562 | 106.72 | 98.10 | 110.56 | -337.289 eV | 1.08% | Download CIF |
| MACE-OFF | P-1 (2) | 7.124 | 7.504 | 10.291 | 108.41 | 97.44 | 109.36 | -49484.475 kJ/mol | 1.08% | Download CIF |
| UMA Best | P-1 (2) | 7.121 | 7.494 | 10.739 | 105.98 | 98.43 | 109.64 | -335.529 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.924 | 7.483 | 10.066 | 107.05 | 99.12 | 108.24 | -337.254 eV | 1.79% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.044 | 7.664 | 10.120 | 108.75 | 97.63 | 108.85 | -49484.464 kJ/mol | 1.92% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.127 | 7.580 | 10.269 | 107.76 | 97.77 | 107.74 | -335.391 eV | 1.35% | 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.