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) | 6.192 | 15.610 | 12.632 | 90.00 | 111.55 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.108 | 15.149 | 12.346 | 90.00 | 110.09 | 90.00 | -755.676 eV | 1.23% | Download CIF |
| MACE-OFF | P21/c (14) | 5.990 | 15.589 | 12.103 | 90.00 | 112.29 | 90.00 | -75014.855 kJ/mol | 1.33% | Download CIF |
| UMA Best | P21/c (14) | 6.190 | 15.588 | 12.629 | 90.00 | 111.74 | 90.00 | -752.718 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.536 | 15.170 | 13.514 | 90.00 | 109.55 | 90.00 | -755.650 eV | 3.59% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.351 | 15.619 | 13.293 | 90.00 | 112.78 | 90.00 | -75014.863 kJ/mol | 3.26% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.486 | 15.548 | 13.599 | 90.00 | 112.69 | 90.00 | -752.722 eV | 3.35% | 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.