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) | 6.382 | 14.378 | 5.962 | 90.00 | 108.06 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.199 | 14.309 | 5.770 | 90.00 | 107.91 | 90.00 | -358.001 eV | 1.11% | Download CIF |
| MACE-OFF | P21/c (14) | 6.291 | 13.950 | 5.675 | 90.00 | 106.67 | 90.00 | -55243.547 kJ/mol | 1.66% | Download CIF |
| UMA Best | P21/c (14) | 6.364 | 14.359 | 5.947 | 90.00 | 107.73 | 90.00 | -355.660 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.225 | 14.297 | 5.756 | 90.00 | 108.01 | 90.00 | -357.999 eV | 1.08% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.496 | 13.791 | 5.782 | 90.00 | 107.48 | 90.00 | -55243.502 kJ/mol | 1.54% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.382 | 14.392 | 5.857 | 90.00 | 106.82 | 90.00 | -355.649 eV | 0.42% | 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.