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) | 16.859 | 6.162 | 28.268 | 90.00 | 118.18 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.710 | 5.982 | 27.501 | 90.00 | 121.41 | 90.00 | -1494.131 eV | 1.39% | Download CIF |
| MACE-OFF Best | P21/c (14) | 16.854 | 6.158 | 28.261 | 90.00 | 118.17 | 90.00 | -196931.106 kJ/mol | 0.02% | Download CIF |
| UMA | P21/c (14) | 16.912 | 6.176 | 28.319 | 90.00 | 118.24 | 90.00 | -1491.133 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.726 | 5.974 | 27.703 | 90.00 | 121.83 | 90.00 | -1494.120 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.948 | 6.103 | 28.097 | 90.00 | 119.49 | 90.00 | -196931.014 kJ/mol | 0.47% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.224 | 6.225 | 28.269 | 90.00 | 119.93 | 90.00 | -1490.929 eV | 0.69% | 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.