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 | P212121 (19) | 8.549 | 10.902 | 28.898 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.304 | 10.473 | 28.541 | 90.00 | 90.00 | 90.00 | -1894.462 eV | 1.34% | Download CIF |
| MACE-OFF | P212121 (19) | 8.319 | 10.977 | 27.781 | 90.00 | 90.00 | 90.00 | -171979.200 kJ/mol | 1.21% | Download CIF |
| UMA Best | P212121 (19) | 8.494 | 10.872 | 28.620 | 90.00 | 90.00 | 90.00 | -1887.219 eV | 0.31% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.289 | 11.194 | 27.348 | 90.00 | 90.00 | 90.00 | -1893.797 eV | 1.85% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.311 | 11.452 | 27.376 | 90.00 | 90.00 | 90.00 | -171979.025 kJ/mol | 2.18% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.342 | 11.431 | 27.557 | 90.00 | 90.00 | 90.00 | -1886.987 eV | 1.99% | 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.