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) | 4.535 | 17.557 | 24.498 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.546 | 17.613 | 24.094 | 90.00 | 90.00 | 90.00 | -1345.179 eV | 0.37% | Download CIF |
| MACE-OFF | P212121 (19) | 4.305 | 17.442 | 24.111 | 90.00 | 90.00 | 90.00 | -155567.895 kJ/mol | 1.22% | Download CIF |
| UMA Best | P212121 (19) | 4.495 | 17.658 | 24.337 | 90.00 | 90.00 | 90.00 | -1343.910 eV | 0.35% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.938 | 16.888 | 23.195 | 90.00 | 90.00 | 90.00 | -1345.012 eV | 3.00% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.926 | 16.427 | 23.387 | 90.00 | 90.00 | 90.00 | -155567.299 kJ/mol | 3.27% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.006 | 16.745 | 23.444 | 90.00 | 90.00 | 90.00 | -1342.770 eV | 3.22% | 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.