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) | 13.561 | 14.614 | 15.148 | 90.00 | 112.44 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.304 | 14.338 | 14.710 | 90.00 | 112.44 | 90.00 | -1739.952 eV | 1.11% | Download CIF |
| MACE-OFF | P21/c (14) | 13.225 | 14.373 | 14.743 | 90.00 | 111.32 | 90.00 | -219990.567 kJ/mol | 1.24% | Download CIF |
| UMA Best | P21/c (14) | 13.457 | 14.543 | 15.043 | 90.00 | 112.03 | 90.00 | -1731.939 eV | 0.36% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.167 | 14.187 | 14.771 | 90.00 | 110.26 | 90.00 | -1739.662 eV | 1.59% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.236 | 14.241 | 14.720 | 90.00 | 110.70 | 90.00 | -219990.817 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.434 | 14.361 | 15.001 | 90.00 | 111.62 | 90.00 | -1732.064 eV | 0.68% | 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.