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) | 9.023 | 11.041 | 16.112 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.764 | 10.794 | 15.886 | 90.00 | 90.00 | 90.00 | -1088.304 eV | 1.08% | Download CIF |
| MACE-OFF | P212121 (19) | 8.905 | 10.771 | 15.749 | 90.00 | 90.00 | 90.00 | -134991.772 kJ/mol | 1.00% | Download CIF |
| UMA Best | P212121 (19) | 9.001 | 11.026 | 16.071 | 90.00 | 90.00 | 90.00 | -1083.240 eV | 0.11% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.737 | 10.846 | 15.859 | 90.00 | 90.00 | 90.00 | -1088.349 eV | 1.08% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.755 | 10.808 | 15.899 | 90.00 | 90.00 | 90.00 | -134991.417 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.832 | 11.093 | 16.181 | 90.00 | 90.00 | 90.00 | -1083.021 eV | 0.50% | 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.