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) | 10.353 | 10.481 | 13.593 | 90.00 | 126.59 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.391 | 10.367 | 13.977 | 90.00 | 126.96 | 90.00 | -839.898 eV | 0.75% | Download CIF |
| MACE-OFF | P21/c (14) | 10.277 | 10.323 | 13.658 | 90.00 | 126.87 | 90.00 | -105726.313 kJ/mol | 0.48% | Download CIF |
| UMA Best | P21/c (14) | 10.354 | 10.492 | 13.589 | 90.00 | 126.56 | 90.00 | -838.662 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.391 | 10.329 | 14.151 | 90.00 | 127.14 | 90.00 | -839.908 eV | 1.04% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.230 | 10.318 | 13.762 | 90.00 | 126.89 | 90.00 | -105726.336 kJ/mol | 0.69% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.296 | 10.489 | 13.956 | 90.00 | 127.21 | 90.00 | -838.606 eV | 0.61% | 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.