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) | 6.059 | 7.398 | 27.467 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.078 | 7.223 | 26.959 | 90.00 | 90.00 | 90.00 | -829.228 eV | 0.76% | Download CIF |
| MACE-OFF | P212121 (19) | 5.844 | 6.955 | 27.198 | 90.00 | 90.00 | 90.00 | -76981.769 kJ/mol | 1.75% | Download CIF |
| UMA | P212121 (19) | 5.961 | 7.157 | 27.489 | 90.00 | 90.00 | 90.00 | -825.485 eV | 0.83% | Download CIF |
| GAFF+MACE Best | P212121 (19) | 5.965 | 7.408 | 27.777 | 90.00 | 90.00 | 90.00 | -828.530 eV | 0.47% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.837 | 7.127 | 27.713 | 90.00 | 90.00 | 90.00 | -76981.306 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.969 | 7.390 | 27.954 | 90.00 | 90.00 | 90.00 | -825.127 eV | 0.56% | 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.