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) | 9.161 | 7.229 | 13.749 | 90.00 | 123.83 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.019 | 7.090 | 13.226 | 90.00 | 124.31 | 90.00 | -505.241 eV | 1.26% | Download CIF |
| MACE-OFF | P21/c (14) | 9.001 | 6.805 | 13.723 | 90.00 | 125.16 | 90.00 | -61969.645 kJ/mol | 1.42% | Download CIF |
| UMA Best | P21/c (14) | 9.168 | 7.231 | 13.762 | 90.00 | 123.83 | 90.00 | -503.488 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.483 | 6.693 | 13.335 | 90.00 | 125.36 | 90.00 | -505.271 eV | 2.47% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.330 | 6.630 | 13.959 | 90.00 | 126.74 | 90.00 | -61969.654 kJ/mol | 2.21% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.437 | 6.800 | 13.853 | 90.00 | 124.92 | 90.00 | -503.486 eV | 1.72% | 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.