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 | P-1 (2) | 9.078 | 10.465 | 10.714 | 98.34 | 98.96 | 108.94 | - | - | Download CIF |
| MACE | P-1 (2) | 8.762 | 10.475 | 10.580 | 99.96 | 97.75 | 110.88 | -597.510 eV | 1.24% | Download CIF |
| MACE-OFF | P-1 (2) | 8.925 | 10.240 | 10.630 | 98.19 | 98.47 | 109.34 | -74673.145 kJ/mol | 0.86% | Download CIF |
| UMA Best | P-1 (2) | 9.044 | 10.434 | 10.671 | 98.30 | 98.98 | 109.02 | -595.349 eV | 0.19% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.716 | 10.407 | 10.732 | 100.42 | 98.24 | 110.53 | -597.479 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.892 | 10.149 | 10.641 | 99.15 | 98.30 | 108.35 | -74673.153 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.994 | 10.171 | 10.669 | 99.34 | 98.40 | 107.52 | -595.289 eV | 0.97% | 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.