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) | 9.119 | 11.575 | 12.224 | 90.00 | 112.35 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.292 | 11.156 | 12.227 | 90.00 | 112.17 | 90.00 | -841.804 eV | 0.94% | Download CIF |
| MACE-OFF | P21/c (14) | 9.007 | 11.299 | 11.940 | 90.00 | 113.17 | 90.00 | -89633.582 kJ/mol | 1.06% | Download CIF |
| UMA Best | P21/c (14) | 9.113 | 11.537 | 12.183 | 90.00 | 112.42 | 90.00 | -838.046 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.241 | 12.997 | 11.318 | 90.00 | 107.77 | 90.00 | -841.186 eV | 5.31% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.150 | 12.628 | 11.149 | 90.00 | 108.53 | 90.00 | -89633.506 kJ/mol | 5.10% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.335 | 12.955 | 11.314 | 90.00 | 107.67 | 90.00 | -837.716 eV | 5.09% | 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.