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) | 7.414 | 11.698 | 23.653 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.287 | 11.243 | 23.220 | 90.00 | 90.00 | 90.00 | -1338.879 eV | 1.24% | Download CIF |
| MACE-OFF | P212121 (19) | 7.289 | 11.348 | 23.242 | 90.00 | 90.00 | 90.00 | -141748.833 kJ/mol | 1.07% | Download CIF |
| UMA Best | P212121 (19) | 7.413 | 11.688 | 23.646 | 90.00 | 90.00 | 90.00 | -1332.456 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.460 | 11.037 | 22.926 | 90.00 | 90.00 | 90.00 | -1339.418 eV | 1.56% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.289 | 11.399 | 23.214 | 90.00 | 90.00 | 90.00 | -141748.674 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.298 | 11.720 | 23.695 | 90.00 | 90.00 | 90.00 | -1332.251 eV | 0.32% | 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.