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) | 10.422 | 7.568 | 28.006 | 90.00 | 90.41 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.805 | 7.407 | 26.586 | 90.00 | 90.33 | 90.00 | -1507.640 eV | 1.82% | Download CIF |
| MACE-OFF | P21/c (14) | 10.199 | 7.411 | 27.425 | 90.00 | 90.25 | 90.00 | -151340.768 kJ/mol | 1.06% | Download CIF |
| UMA Best | P21/c (14) | 10.424 | 7.570 | 28.014 | 90.00 | 90.41 | 90.00 | -1502.429 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.593 | 7.385 | 26.968 | 90.00 | 91.00 | 90.00 | -1507.528 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.028 | 7.487 | 27.762 | 90.00 | 92.09 | 90.00 | -151340.701 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.214 | 7.566 | 28.309 | 90.00 | 92.56 | 90.00 | -1502.338 eV | 0.72% | 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.