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) | 6.908 | 12.662 | 13.163 | 90.00 | 113.12 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.837 | 12.415 | 13.040 | 90.00 | 113.79 | 90.00 | -685.096 eV | 0.72% | Download CIF |
| MACE-OFF | P21/c (14) | 6.602 | 12.256 | 13.266 | 90.00 | 114.84 | 90.00 | -97214.973 kJ/mol | 1.56% | Download CIF |
| UMA Best | P21/c (14) | 6.911 | 12.669 | 13.168 | 90.00 | 113.15 | 90.00 | -682.656 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.904 | 12.415 | 12.824 | 90.00 | 114.29 | 90.00 | -685.094 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.854 | 12.452 | 12.614 | 90.00 | 115.01 | 90.00 | -97214.961 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.100 | 12.834 | 12.674 | 90.00 | 113.45 | 90.00 | -682.591 eV | 1.34% | 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.