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) | 13.948 | 12.875 | 6.571 | 90.00 | 93.46 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.842 | 12.374 | 6.375 | 90.00 | 93.26 | 90.00 | -782.150 eV | 1.29% | Download CIF |
| MACE-OFF | P21/c (14) | 13.875 | 12.859 | 6.361 | 90.00 | 92.75 | 90.00 | -94870.072 kJ/mol | 0.71% | Download CIF |
| UMA Best | P21/c (14) | 13.954 | 12.884 | 6.573 | 90.00 | 93.48 | 90.00 | -779.331 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.819 | 12.324 | 6.349 | 90.00 | 93.73 | 90.00 | -782.129 eV | 1.46% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.620 | 12.920 | 6.413 | 90.00 | 95.95 | 90.00 | -94869.980 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.646 | 12.796 | 6.688 | 90.00 | 96.16 | 90.00 | -778.849 eV | 1.01% | 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.