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) | 11.560 | 7.555 | 17.164 | 90.00 | 98.59 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.460 | 7.519 | 17.608 | 90.00 | 97.35 | 90.00 | -1028.363 eV | 0.77% | Download CIF |
| MACE-OFF | P21/c (14) | 11.314 | 7.404 | 16.857 | 90.00 | 99.99 | 90.00 | -179989.117 kJ/mol | 1.12% | Download CIF |
| UMA Best | P21/c (14) | 11.558 | 7.627 | 17.254 | 90.00 | 98.82 | 90.00 | -1024.756 eV | 0.27% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.956 | 6.979 | 17.764 | 90.00 | 95.47 | 90.00 | -1030.154 eV | 2.71% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.415 | 7.283 | 16.827 | 90.00 | 99.14 | 90.00 | -179989.388 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.441 | 7.637 | 17.504 | 90.00 | 98.24 | 90.00 | -1024.846 eV | 0.71% | 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.