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) | 10.648 | 15.206 | 8.363 | 90.00 | 95.95 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.287 | 14.637 | 7.966 | 90.00 | 95.46 | 90.00 | -849.895 eV | 2.03% | Download CIF |
| MACE-OFF | P21/c (14) | 10.486 | 15.133 | 8.374 | 90.00 | 97.09 | 90.00 | -125766.536 kJ/mol | 0.46% | Download CIF |
| UMA Best | P21/c (14) | 10.639 | 15.212 | 8.362 | 90.00 | 96.01 | 90.00 | -840.832 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.296 | 14.567 | 7.934 | 90.00 | 94.57 | 90.00 | -849.907 eV | 2.23% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.400 | 14.817 | 8.369 | 90.00 | 95.02 | 90.00 | -125766.419 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.484 | 15.070 | 8.389 | 90.00 | 95.29 | 90.00 | -840.820 eV | 0.52% | 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.