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) | 9.758 | 4.668 | 11.868 | 90.00 | 108.51 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 9.790 | 4.500 | 13.390 | 90.00 | 119.30 | 90.00 | -351.896 eV | 3.79% | Download CIF |
| MACE-OFF | P21/c (14) | 9.864 | 4.306 | 13.698 | 90.00 | 123.03 | 90.00 | -39389.297 kJ/mol | 5.39% | Download CIF |
| UMA | P21/c (14) | 9.523 | 4.506 | 13.497 | 90.00 | 118.29 | 90.00 | -350.858 eV | 4.17% | Download CIF |
| GAFF+MACE | P21 (4) | 10.530 | 4.054 | 11.837 | 90.00 | 102.70 | 90.00 | -351.697 eV | 4.09% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.270 | 3.630 | 12.442 | 90.00 | 111.37 | 90.00 | -39388.943 kJ/mol | 7.36% | Download CIF |
| GAFF+UMA | P21 (4) | 11.506 | 3.881 | 12.701 | 90.00 | 111.49 | 90.00 | -350.073 eV | 7.24% | 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.