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) | 7.967 | 12.866 | 11.119 | 90.00 | 114.78 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.697 | 13.417 | 10.529 | 90.00 | 110.02 | 90.00 | -684.687 eV | 2.60% | Download CIF |
| MACE-OFF | P21/c (14) | 8.060 | 12.616 | 11.398 | 90.00 | 114.97 | 90.00 | -113530.608 kJ/mol | 0.95% | Download CIF |
| UMA Best | P21/c (14) | 8.040 | 13.077 | 11.252 | 90.00 | 114.80 | 90.00 | -682.191 eV | 0.63% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.014 | 13.855 | 10.319 | 90.00 | 117.41 | 90.00 | -683.799 eV | 2.82% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.035 | 12.656 | 11.411 | 90.00 | 115.05 | 90.00 | -113530.608 kJ/mol | 0.88% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.923 | 13.455 | 11.119 | 90.00 | 114.64 | 90.00 | -682.176 eV | 0.87% | 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.