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) | 5.974 | 19.278 | 19.702 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.907 | 19.312 | 19.407 | 90.00 | 90.00 | 90.00 | -1513.007 eV | 0.46% | Download CIF |
| MACE-OFF | P212121 (19) | 5.832 | 19.006 | 19.510 | 90.00 | 90.00 | 90.00 | -144119.471 kJ/mol | 0.79% | Download CIF |
| UMA Best | P212121 (19) | 5.973 | 19.282 | 19.705 | 90.00 | 90.00 | 90.00 | -1508.229 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.859 | 19.269 | 19.625 | 90.00 | 90.00 | 90.00 | -1513.016 eV | 0.39% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.821 | 19.137 | 19.838 | 90.00 | 90.00 | 90.00 | -144119.208 kJ/mol | 0.66% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.883 | 19.269 | 19.958 | 90.00 | 90.00 | 90.00 | -1508.013 eV | 0.48% | 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.