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) | 8.008 | 9.443 | 13.515 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.418 | 9.497 | 13.544 | 90.00 | 90.00 | 90.00 | -705.987 eV | 1.36% | Download CIF |
| MACE-OFF | P212121 (19) | 7.687 | 9.229 | 13.242 | 90.00 | 90.00 | 90.00 | -70292.888 kJ/mol | 1.38% | Download CIF |
| UMA Best | P212121 (19) | 8.010 | 9.449 | 13.523 | 90.00 | 90.00 | 90.00 | -699.949 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.606 | 9.359 | 13.533 | 90.00 | 90.00 | 90.00 | -705.876 eV | 1.01% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.765 | 9.139 | 13.159 | 90.00 | 90.00 | 90.00 | -70292.876 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.969 | 9.332 | 13.396 | 90.00 | 90.00 | 90.00 | -699.891 eV | 0.42% | 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.