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) | 8.784 | 17.139 | 11.219 | 90.00 | 123.09 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.849 | 15.034 | 8.468 | 90.00 | 100.73 | 90.00 | -719.270 eV | 8.33% | Download CIF |
| MACE-OFF | P21/c (14) | 9.181 | 16.616 | 9.378 | 90.00 | 114.13 | 90.00 | -117412.862 kJ/mol | 4.83% | Download CIF |
| UMA Best | P21/c (14) | 8.777 | 17.088 | 11.168 | 90.00 | 122.99 | 90.00 | -934.315 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.880 | 16.893 | 11.240 | 90.00 | 126.31 | 90.00 | -939.357 eV | 0.75% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.654 | 17.030 | 10.938 | 90.00 | 122.87 | 90.00 | -118205.195 kJ/mol | 0.79% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.800 | 17.023 | 11.072 | 90.00 | 122.89 | 90.00 | -934.274 eV | 0.38% | 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.