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) | 12.906 | 13.075 | 8.283 | 90.00 | 99.28 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.303 | 12.714 | 8.197 | 90.00 | 100.44 | 90.00 | -921.118 eV | 1.52% | Download CIF |
| MACE-OFF | P21/c (14) | 12.434 | 13.028 | 8.442 | 90.00 | 98.92 | 90.00 | -106143.940 kJ/mol | 1.02% | Download CIF |
| UMA Best | P21/c (14) | 12.922 | 13.086 | 8.304 | 90.00 | 99.23 | 90.00 | -916.547 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.132 | 12.670 | 8.459 | 90.00 | 103.48 | 90.00 | -921.227 eV | 2.26% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.751 | 12.863 | 8.360 | 90.00 | 102.86 | 90.00 | -106143.965 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.148 | 12.809 | 8.409 | 90.00 | 104.09 | 90.00 | -916.411 eV | 1.35% | 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.