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) | 5.949 | 7.364 | 13.322 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 14.147 | 5.735 | 6.900 | 90.00 | 90.00 | 90.00 | -344.295 eV | 34.69% | Download CIF |
| MACE-OFF | Pnma (62) | 14.348 | 5.974 | 7.300 | 90.00 | 90.00 | 90.00 | -63083.551 kJ/mol | 34.21% | Download CIF |
| UMA | Pnma (62) | 13.369 | 5.900 | 7.404 | 90.00 | 90.00 | 90.00 | -284.381 eV | 31.51% | Download CIF |
| GAFF+MACE | Pnma (62) | 14.243 | 5.695 | 6.875 | 90.00 | 90.00 | 90.00 | -344.298 eV | 35.08% | Download CIF |
| GAFF+MACE-OFF | Pnma (62) | 13.375 | 5.717 | 7.203 | 90.00 | 90.00 | 90.00 | -63297.696 kJ/mol | 32.19% | Download CIF |
| GAFF+UMA Best | Pnma (62) | 13.316 | 5.935 | 7.352 | 90.00 | 90.00 | 90.00 | -344.697 eV | 31.34% | 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.