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 | P21 (4) | 4.749 | 9.621 | 14.392 | 90.00 | 98.21 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 4.784 | 9.554 | 14.302 | 90.00 | 97.60 | 90.00 | -459.931 eV | 0.40% | Download CIF |
| MACE-OFF | P21 (4) | 3.756 | 9.066 | 14.462 | 90.00 | 94.84 | 90.00 | -45300.326 kJ/mol | 4.84% | Download CIF |
| UMA Best | P21 (4) | 4.737 | 9.586 | 14.342 | 90.00 | 98.01 | 90.00 | -458.367 eV | 0.18% | Download CIF |
| GAFF+MACE | P21 (4) | 4.868 | 9.385 | 14.256 | 90.00 | 96.74 | 90.00 | -459.933 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.722 | 9.240 | 14.049 | 90.00 | 97.98 | 90.00 | -45801.275 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P21 (4) | 4.736 | 9.543 | 14.354 | 90.00 | 97.99 | 90.00 | -458.337 eV | 0.25% | 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.