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 (4) | 6.383 | 7.837 | 15.410 | 90.00 | 90.91 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.423 | 7.707 | 15.141 | 90.00 | 91.14 | 90.00 | -513.120 eV | 0.69% | Download CIF |
| MACE-OFF | P21 (4) | 6.351 | 7.843 | 15.258 | 90.00 | 91.29 | 90.00 | -70111.895 kJ/mol | 0.30% | Download CIF |
| UMA Best | P21 (4) | 6.407 | 7.863 | 15.438 | 90.00 | 90.92 | 90.00 | -511.379 eV | 0.15% | Download CIF |
| GAFF+MACE | P21 (4) | 6.600 | 7.710 | 14.727 | 90.00 | 94.51 | 90.00 | -512.958 eV | 1.91% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.515 | 7.832 | 14.830 | 90.00 | 101.02 | 90.00 | -70111.936 kJ/mol | 1.92% | Download CIF |
| GAFF+UMA | P21 (4) | 6.482 | 7.873 | 15.111 | 90.00 | 96.61 | 90.00 | -511.345 eV | 1.19% | 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.