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 | C2 (5) | 10.726 | 5.992 | 10.400 | 90.00 | 110.01 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 10.551 | 5.802 | 10.475 | 90.00 | 109.18 | 90.00 | -395.858 eV | 1.00% | Download CIF |
| MACE-OFF Best | C2 (5) | 10.764 | 5.959 | 10.270 | 90.00 | 110.15 | 90.00 | -71611.020 kJ/mol | 0.37% | Download CIF |
| UMA | C2 (5) | 10.812 | 6.030 | 10.484 | 90.00 | 110.01 | 90.00 | -392.241 eV | 0.38% | Download CIF |
| GAFF+MACE | P21 (4) | 10.483 | 5.794 | 10.512 | 90.00 | 108.62 | 90.00 | -395.859 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.269 | 6.016 | 10.695 | 90.00 | 112.65 | 90.00 | -71610.999 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | P21 (4) | 10.470 | 6.114 | 10.797 | 90.00 | 111.07 | 90.00 | -392.185 eV | 1.47% | 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.