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) | 7.068 | 10.208 | 13.355 | 100.79 | 99.35 | 100.63 | - | - | Download CIF |
| MACE | P-1 (2) | 6.974 | 10.306 | 12.930 | 101.90 | 98.29 | 102.25 | -603.854 eV | 1.26% | Download CIF |
| MACE-OFF | P-1 (2) | 6.920 | 9.783 | 13.001 | 101.68 | 99.23 | 100.08 | -72631.614 kJ/mol | 1.63% | Download CIF |
| UMA Best | P-1 (2) | 7.068 | 10.199 | 13.359 | 100.81 | 99.34 | 100.56 | -598.607 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.972 | 10.444 | 12.935 | 103.66 | 97.55 | 102.37 | -603.873 eV | 1.73% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.814 | 9.836 | 13.035 | 102.03 | 99.10 | 98.98 | -72631.588 kJ/mol | 1.90% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.941 | 10.084 | 13.358 | 101.67 | 99.27 | 98.65 | -598.602 eV | 0.78% | 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.