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 | P21/c (14) | 13.399 | 9.217 | 20.976 | 90.00 | 99.56 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.720 | 9.336 | 20.543 | 90.00 | 102.15 | 90.00 | -1657.775 eV | 1.20% | Download CIF |
| MACE-OFF | P21/c (14) | 13.188 | 8.934 | 20.745 | 90.00 | 99.31 | 90.00 | -227059.762 kJ/mol | 0.98% | Download CIF |
| UMA Best | P21/c (14) | 13.417 | 9.233 | 21.014 | 90.00 | 99.54 | 90.00 | -1644.922 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.764 | 9.014 | 13.989 | 90.00 | 111.00 | 90.00 | -1657.940 eV | 10.25% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.003 | 8.889 | 20.062 | 90.00 | 106.31 | 90.00 | -227059.749 kJ/mol | 2.70% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.448 | 9.059 | 20.428 | 90.00 | 107.23 | 90.00 | -1644.927 eV | 2.74% | 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.