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) | 8.199 | 10.444 | 20.888 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.055 | 9.982 | 20.539 | 90.00 | 90.00 | 90.00 | -1194.973 eV | 1.31% | Download CIF |
| MACE-OFF | P212121 (19) | 8.097 | 10.172 | 20.431 | 90.00 | 90.00 | 90.00 | -154801.970 kJ/mol | 1.01% | Download CIF |
| UMA Best | P212121 (19) | 8.203 | 10.382 | 20.675 | 90.00 | 90.00 | 90.00 | -1189.486 eV | 0.28% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.966 | 9.805 | 21.169 | 90.00 | 90.00 | 90.00 | -1194.562 eV | 1.72% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.010 | 10.265 | 20.380 | 90.00 | 90.00 | 90.00 | -154801.946 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.145 | 10.584 | 20.437 | 90.00 | 90.00 | 90.00 | -1189.250 eV | 0.69% | 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.