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) | 8.655 | 16.508 | 8.369 | 90.00 | 117.75 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.888 | 15.015 | 8.103 | 90.00 | 112.21 | 90.00 | -676.400 eV | 3.00% | Download CIF |
| MACE-OFF | P21/c (14) | 8.395 | 16.377 | 8.334 | 90.00 | 117.40 | 90.00 | -106712.484 kJ/mol | 0.73% | Download CIF |
| UMA Best | P21/c (14) | 8.654 | 16.512 | 8.371 | 90.00 | 117.77 | 90.00 | -672.166 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.983 | 15.079 | 8.047 | 90.00 | 111.93 | 90.00 | -676.364 eV | 3.25% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.409 | 16.612 | 8.313 | 90.00 | 117.56 | 90.00 | -106712.452 kJ/mol | 0.71% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.565 | 16.695 | 8.417 | 90.00 | 118.10 | 90.00 | -672.031 eV | 0.49% | 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.