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) | 10.945 | 8.100 | 14.040 | 90.00 | 99.30 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.893 | 7.901 | 13.815 | 90.00 | 100.27 | 90.00 | -776.283 eV | 0.85% | Download CIF |
| MACE-OFF | P21/c (14) | 10.850 | 8.127 | 13.648 | 90.00 | 99.96 | 90.00 | -103351.647 kJ/mol | 0.73% | Download CIF |
| UMA Best | P21/c (14) | 11.026 | 8.194 | 14.118 | 90.00 | 99.64 | 90.00 | -774.168 eV | 0.44% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.151 | 7.980 | 13.535 | 90.00 | 99.48 | 90.00 | -776.325 eV | 1.18% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.049 | 8.155 | 13.424 | 90.00 | 99.73 | 90.00 | -103351.626 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.339 | 8.371 | 13.710 | 90.00 | 99.42 | 90.00 | -774.071 eV | 1.56% | 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.