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) | 8.544 | 13.193 | 16.046 | 90.00 | 121.94 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.139 | 13.509 | 15.413 | 90.00 | 118.61 | 90.00 | -1027.014 eV | 2.16% | Download CIF |
| MACE-OFF | P21/c (14) | 8.467 | 12.779 | 15.449 | 90.00 | 121.32 | 90.00 | -116309.478 kJ/mol | 1.35% | Download CIF |
| UMA Best | P21/c (14) | 8.549 | 13.078 | 15.837 | 90.00 | 122.03 | 90.00 | -1023.346 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.675 | 13.249 | 15.915 | 90.00 | 113.50 | 90.00 | -1027.047 eV | 2.68% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.893 | 12.471 | 15.773 | 90.00 | 115.19 | 90.00 | -116309.548 kJ/mol | 3.09% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.917 | 12.819 | 16.169 | 90.00 | 115.61 | 90.00 | -1023.349 eV | 2.41% | 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.