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) | 7.109 | 7.112 | 7.893 | 89.23 | 66.30 | 66.80 | - | - | Download CIF |
| MACE Best | P-1 (2) | 6.889 | 6.940 | 7.975 | 64.68 | 71.59 | 67.64 | -232.359 eV | 3.93% | Download CIF |
| MACE-OFF | P-1 (2) | 6.755 | 7.214 | 7.536 | 91.55 | 109.32 | 109.48 | -36596.465 kJ/mol | 9.97% | Download CIF |
| UMA | P-1 (2) | 7.134 | 7.150 | 7.936 | 66.23 | 89.23 | 66.93 | -231.619 eV | 4.50% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.753 | 6.754 | 7.897 | 67.47 | 73.11 | 81.84 | -232.418 eV | 5.72% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.842 | 7.211 | 7.435 | 99.24 | 110.44 | 101.80 | -36596.371 kJ/mol | 10.08% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.998 | 7.049 | 7.927 | 98.09 | 114.04 | 101.01 | -231.550 eV | 8.89% | 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.