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) | 8.117 | 6.769 | 20.842 | 90.00 | 99.23 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.018 | 6.581 | 21.190 | 90.00 | 94.38 | 90.00 | -782.483 eV | 1.39% | Download CIF |
| MACE-OFF | P21/c (14) | 7.817 | 6.740 | 20.475 | 90.00 | 99.96 | 90.00 | -97019.448 kJ/mol | 1.05% | Download CIF |
| UMA Best | P21/c (14) | 8.121 | 6.772 | 20.864 | 90.00 | 99.27 | 90.00 | -781.242 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.991 | 6.601 | 21.128 | 90.00 | 94.67 | 90.00 | -782.489 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.634 | 6.806 | 20.689 | 90.00 | 97.80 | 90.00 | -97019.434 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.964 | 6.817 | 21.402 | 90.00 | 96.89 | 90.00 | -781.106 eV | 1.10% | 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.