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) | 4.867 | 16.555 | 19.681 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.072 | 17.120 | 19.230 | 90.00 | 90.00 | 90.00 | -943.390 eV | 1.65% | Download CIF |
| MACE-OFF | P212121 (19) | 5.126 | 15.944 | 20.159 | 90.00 | 90.00 | 90.00 | -208600.931 kJ/mol | 1.91% | Download CIF |
| UMA Best | P212121 (19) | 5.019 | 16.893 | 19.991 | 90.00 | 90.00 | 90.00 | -935.975 eV | 1.12% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.073 | 17.228 | 18.613 | 90.00 | 90.00 | 90.00 | -943.277 eV | 2.29% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.034 | 17.355 | 19.412 | 90.00 | 90.00 | 90.00 | -208600.519 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.036 | 17.283 | 19.343 | 90.00 | 90.00 | 90.00 | -935.709 eV | 1.60% | 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.