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) | 7.166 | 9.427 | 13.497 | 90.00 | 110.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.366 | 8.796 | 13.440 | 90.00 | 126.36 | 90.00 | -585.679 eV | 7.77% | Download CIF |
| MACE-OFF | P21/c (14) | 6.792 | 9.317 | 13.291 | 90.00 | 110.62 | 90.00 | -71676.379 kJ/mol | 1.33% | Download CIF |
| UMA Best | P21/c (14) | 7.209 | 9.467 | 13.544 | 90.00 | 110.61 | 90.00 | -583.715 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.408 | 9.414 | 12.759 | 90.00 | 103.42 | 90.00 | -584.799 eV | 2.15% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.652 | 9.335 | 13.138 | 90.00 | 105.91 | 90.00 | -71676.321 kJ/mol | 2.22% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.206 | 9.562 | 13.496 | 90.00 | 109.17 | 90.00 | -583.703 eV | 0.45% | 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.