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) | 7.465 | 10.613 | 15.096 | 90.00 | 92.16 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.050 | 9.869 | 14.425 | 90.00 | 90.51 | 90.00 | -784.367 eV | 2.99% | Download CIF |
| MACE-OFF | P21/c (14) | 7.232 | 10.282 | 14.468 | 90.00 | 90.29 | 90.00 | -93559.803 kJ/mol | 1.91% | Download CIF |
| UMA Best | P21/c (14) | 7.389 | 10.500 | 14.650 | 90.00 | 90.90 | 90.00 | -776.750 eV | 0.96% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.983 | 9.964 | 14.426 | 90.00 | 90.95 | 90.00 | -784.304 eV | 2.95% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.213 | 10.287 | 14.520 | 90.00 | 90.39 | 90.00 | -93559.786 kJ/mol | 1.87% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.332 | 10.583 | 14.461 | 90.00 | 90.62 | 90.00 | -776.752 eV | 1.19% | 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.