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) | 10.362 | 15.331 | 13.541 | 90.00 | 103.86 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.269 | 14.985 | 13.562 | 90.00 | 103.47 | 90.00 | -1417.878 eV | 0.59% | Download CIF |
| MACE-OFF | P21/c (14) | 10.126 | 15.110 | 13.204 | 90.00 | 103.22 | 90.00 | -151786.053 kJ/mol | 1.09% | Download CIF |
| UMA Best | P21/c (14) | 10.363 | 15.338 | 13.544 | 90.00 | 103.86 | 90.00 | -1411.755 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.329 | 15.013 | 13.426 | 90.00 | 103.51 | 90.00 | -1417.818 eV | 0.57% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.177 | 15.042 | 13.191 | 90.00 | 103.26 | 90.00 | -151786.038 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.375 | 15.272 | 13.468 | 90.00 | 104.08 | 90.00 | -1411.755 eV | 0.20% | 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.