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) | 7.507 | 8.541 | 14.796 | 79.02 | 87.56 | 71.96 | - | - | Download CIF |
| MACE | P-1 (2) | 7.468 | 8.407 | 14.321 | 79.46 | 87.02 | 72.02 | -599.992 eV | 0.98% | Download CIF |
| MACE-OFF | P-1 (2) | 7.254 | 8.424 | 14.545 | 78.30 | 88.40 | 72.29 | -68404.720 kJ/mol | 1.25% | Download CIF |
| UMA Best | P-1 (2) | 7.492 | 8.513 | 14.766 | 79.06 | 87.64 | 72.05 | -597.131 eV | 0.14% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.719 | 8.496 | 13.722 | 79.95 | 87.88 | 74.42 | -600.031 eV | 2.11% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.151 | 8.591 | 14.559 | 102.93 | 97.78 | 104.33 | -68404.600 kJ/mol | 7.31% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.371 | 8.670 | 14.578 | 101.65 | 97.75 | 103.62 | -596.844 eV | 6.77% | 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.