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 (4) | 3.972 | 10.579 | 9.741 | 90.00 | 91.32 | 90.00 | - | - | Download CIF |
| MACE Best | P21 (4) | 3.983 | 10.551 | 9.578 | 90.00 | 92.26 | 90.00 | -276.862 eV | 0.45% | Download CIF |
| MACE-OFF | P21 (4) | 3.750 | 10.125 | 9.780 | 90.00 | 90.84 | 90.00 | -31083.222 kJ/mol | 1.76% | Download CIF |
| UMA | P21 (4) | 3.923 | 10.432 | 9.564 | 90.00 | 90.91 | 90.00 | -275.620 eV | 0.78% | Download CIF |
| GAFF+MACE | P21 (4) | 4.241 | 9.997 | 9.867 | 90.00 | 102.41 | 90.00 | -276.715 eV | 3.29% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.655 | 8.600 | 9.960 | 90.00 | 103.51 | 90.00 | -31083.071 kJ/mol | 7.49% | Download CIF |
| GAFF+UMA | P21 (4) | 3.989 | 10.162 | 10.017 | 90.00 | 101.48 | 90.00 | -275.502 eV | 2.14% | 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.