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) | 13.323 | 6.054 | 16.789 | 90.00 | 118.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.976 | 7.042 | 15.952 | 90.00 | 122.00 | 90.00 | -837.213 eV | 4.34% | Download CIF |
| MACE-OFF | P21/c (14) | 13.277 | 5.894 | 16.649 | 90.00 | 117.28 | 90.00 | -101710.601 kJ/mol | 0.72% | Download CIF |
| UMA Best | P21/c (14) | 13.369 | 6.084 | 16.854 | 90.00 | 118.13 | 90.00 | -837.197 eV | 0.21% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.977 | 7.040 | 15.951 | 90.00 | 121.98 | 90.00 | -837.213 eV | 4.32% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.252 | 5.890 | 16.686 | 90.00 | 117.26 | 90.00 | -101710.601 kJ/mol | 0.73% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.277 | 6.141 | 16.912 | 90.00 | 117.98 | 90.00 | -837.147 eV | 0.44% | 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.