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) | 9.360 | 9.928 | 17.935 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.188 | 9.526 | 18.288 | 90.00 | 90.00 | 90.00 | -1149.557 eV | 1.31% | Download CIF |
| MACE-OFF | P212121 (19) | 9.013 | 9.917 | 17.744 | 90.00 | 90.00 | 90.00 | -139266.735 kJ/mol | 0.82% | Download CIF |
| UMA Best | P212121 (19) | 9.362 | 9.935 | 17.951 | 90.00 | 90.00 | 90.00 | -1144.564 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.435 | 9.578 | 17.786 | 90.00 | 90.00 | 90.00 | -1149.482 eV | 0.86% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.100 | 10.001 | 17.447 | 90.00 | 90.00 | 90.00 | -139266.626 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.423 | 10.172 | 17.562 | 90.00 | 90.00 | 90.00 | -1144.350 eV | 0.87% | 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.