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) | 13.050 | 13.425 | 19.054 | 99.51 | 98.19 | 109.67 | - | - | Download CIF |
| MACE | P-1 (2) | 12.561 | 13.124 | 18.667 | 99.87 | 97.70 | 108.74 | -1992.718 eV | 1.50% | Download CIF |
| MACE-OFF | P-1 (2) | 12.709 | 13.337 | 18.867 | 99.42 | 100.74 | 109.72 | -247404.570 kJ/mol | 0.96% | Download CIF |
| UMA Best | P-1 (2) | 13.046 | 13.421 | 19.056 | 99.52 | 98.22 | 109.65 | -1985.031 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 12.047 | 13.171 | 19.235 | 97.72 | 97.72 | 110.23 | -1992.741 eV | 2.02% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 12.084 | 13.407 | 19.115 | 97.03 | 101.88 | 109.48 | -247404.716 kJ/mol | 1.90% | Download CIF |
| GAFF+UMA | P-1 (2) | 12.935 | 13.312 | 19.015 | 99.55 | 97.98 | 110.07 | -1984.751 eV | 0.38% | 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.