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) | 8.018 | 16.118 | 10.272 | 90.00 | 94.88 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.849 | 16.010 | 9.934 | 90.00 | 94.92 | 90.00 | -891.185 eV | 1.02% | Download CIF |
| MACE-OFF | P21/c (14) | 7.952 | 15.921 | 9.928 | 90.00 | 94.14 | 90.00 | -87595.894 kJ/mol | 0.97% | Download CIF |
| UMA | P21/c (14) | 7.944 | 16.094 | 10.115 | 90.00 | 94.43 | 90.00 | -888.300 eV | 0.47% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.885 | 15.996 | 9.922 | 90.00 | 94.83 | 90.00 | -891.196 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.978 | 15.765 | 9.894 | 90.00 | 94.66 | 90.00 | -87596.007 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 8.016 | 16.119 | 10.085 | 90.00 | 94.03 | 90.00 | -888.261 eV | 0.39% | 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.