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) | 10.300 | 13.359 | 10.747 | 90.00 | 103.88 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.225 | 13.350 | 11.100 | 90.00 | 109.39 | 90.00 | -988.682 eV | 1.19% | Download CIF |
| MACE-OFF | P21/c (14) | 10.161 | 12.873 | 10.505 | 90.00 | 106.36 | 90.00 | -109871.939 kJ/mol | 1.44% | Download CIF |
| UMA Best | P21/c (14) | 10.305 | 13.350 | 10.745 | 90.00 | 103.97 | 90.00 | -983.641 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.418 | 13.221 | 10.389 | 90.00 | 100.47 | 90.00 | -988.130 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.222 | 12.984 | 10.106 | 90.00 | 103.07 | 90.00 | -109871.695 kJ/mol | 1.66% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.427 | 13.195 | 10.256 | 90.00 | 101.09 | 90.00 | -983.561 eV | 1.43% | 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.