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/c (14) | 4.719 | 27.934 | 11.440 | 90.00 | 97.75 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.775 | 27.104 | 11.327 | 90.00 | 97.74 | 90.00 | -979.406 eV | 0.86% | Download CIF |
| MACE-OFF | P21/c (14) | 4.638 | 27.357 | 11.378 | 90.00 | 97.93 | 90.00 | -112145.659 kJ/mol | 0.74% | Download CIF |
| UMA Best | P21/c (14) | 4.720 | 27.947 | 11.445 | 90.00 | 97.74 | 90.00 | -976.349 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.776 | 26.943 | 11.402 | 90.00 | 97.90 | 90.00 | -979.392 eV | 0.86% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.465 | 26.538 | 11.780 | 90.00 | 99.98 | 90.00 | -112145.696 kJ/mol | 2.43% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.555 | 26.889 | 12.178 | 90.00 | 100.75 | 90.00 | -976.037 eV | 2.55% | 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.