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 (4) | 10.004 | 8.256 | 10.119 | 90.00 | 100.29 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.218 | 8.030 | 9.863 | 90.00 | 104.66 | 90.00 | -507.252 eV | 2.59% | Download CIF |
| MACE-OFF | P21 (4) | 9.753 | 7.965 | 9.982 | 90.00 | 101.96 | 90.00 | -70126.870 kJ/mol | 1.39% | Download CIF |
| UMA Best | P21 (4) | 9.949 | 8.220 | 10.097 | 90.00 | 100.57 | 90.00 | -506.047 eV | 0.23% | Download CIF |
| GAFF+MACE | P21 (4) | 9.378 | 8.151 | 9.886 | 90.00 | 104.99 | 90.00 | -506.985 eV | 2.07% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.910 | 8.072 | 9.973 | 90.00 | 103.62 | 90.00 | -70126.748 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | P21 (4) | 9.952 | 8.219 | 10.041 | 90.00 | 103.11 | 90.00 | -505.894 eV | 0.55% | 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.