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) | 5.750 | 29.873 | 9.798 | 90.00 | 114.05 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.539 | 29.907 | 9.675 | 90.00 | 115.30 | 90.00 | -996.924 eV | 0.96% | Download CIF |
| MACE-OFF | P21/c (14) | 5.871 | 27.884 | 9.449 | 90.00 | 113.30 | 90.00 | -96547.354 kJ/mol | 2.12% | Download CIF |
| UMA Best | P21/c (14) | 5.750 | 29.866 | 9.798 | 90.00 | 114.04 | 90.00 | -993.383 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.511 | 29.609 | 9.859 | 90.00 | 113.91 | 90.00 | -996.648 eV | 0.96% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.318 | 30.041 | 9.648 | 90.00 | 113.19 | 90.00 | -97760.931 kJ/mol | 1.68% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.702 | 29.956 | 9.950 | 90.00 | 114.15 | 90.00 | -992.336 eV | 0.45% | 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.