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) | 14.219 | 14.482 | 11.657 | 90.00 | 107.12 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.546 | 15.605 | 11.146 | 90.00 | 107.16 | 90.00 | -1614.488 eV | 2.41% | Download CIF |
| MACE-OFF | P21/c (14) | 14.291 | 14.335 | 11.264 | 90.00 | 104.95 | 90.00 | -159777.014 kJ/mol | 1.02% | Download CIF |
| UMA | P21/c (14) | 14.351 | 14.859 | 11.436 | 90.00 | 104.91 | 90.00 | -1608.160 eV | 1.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.613 | 15.391 | 11.133 | 90.00 | 107.34 | 90.00 | -1614.544 eV | 2.28% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.857 | 13.405 | 11.042 | 90.00 | 106.45 | 90.00 | -159777.812 kJ/mol | 2.93% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 14.436 | 14.462 | 11.639 | 90.00 | 107.16 | 90.00 | -1608.161 eV | 0.31% | 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.