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) | 6.242 | 13.166 | 15.876 | 90.00 | 108.84 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.122 | 12.501 | 15.424 | 90.00 | 104.76 | 90.00 | -836.472 eV | 2.01% | Download CIF |
| MACE-OFF | P21/c (14) | 6.106 | 12.720 | 15.300 | 90.00 | 108.48 | 90.00 | -73534.539 kJ/mol | 1.56% | Download CIF |
| UMA Best | P21/c (14) | 6.179 | 13.032 | 15.597 | 90.00 | 108.36 | 90.00 | -834.169 eV | 0.68% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.111 | 13.022 | 15.066 | 90.00 | 107.72 | 90.00 | -836.119 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.052 | 13.153 | 14.920 | 90.00 | 107.90 | 90.00 | -73534.413 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.111 | 13.362 | 15.271 | 90.00 | 108.30 | 90.00 | -833.945 eV | 1.28% | 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.