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) | 8.539 | 11.000 | 27.047 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.383 | 10.707 | 26.683 | 90.00 | 90.00 | 90.00 | -1658.329 eV | 0.97% | Download CIF |
| MACE-OFF | P212121 (19) | 8.398 | 10.858 | 26.473 | 90.00 | 90.00 | 90.00 | -171077.440 kJ/mol | 0.84% | Download CIF |
| UMA Best | P212121 (19) | 8.535 | 11.000 | 27.037 | 90.00 | 90.00 | 90.00 | -1653.770 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.369 | 10.611 | 26.891 | 90.00 | 90.00 | 90.00 | -1658.304 eV | 1.02% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.317 | 10.641 | 26.717 | 90.00 | 90.00 | 90.00 | -171077.343 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.331 | 10.770 | 27.300 | 90.00 | 90.00 | 90.00 | -1653.722 eV | 0.91% | 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.