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) | 7.524 | 33.711 | 17.089 | 90.00 | 111.63 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.483 | 33.479 | 16.670 | 90.00 | 110.15 | 90.00 | -2601.122 eV | 0.75% | Download CIF |
| MACE-OFF | P21/c (14) | 7.140 | 33.667 | 16.736 | 90.00 | 110.29 | 90.00 | -250760.139 kJ/mol | 1.34% | Download CIF |
| UMA Best | P21/c (14) | 7.390 | 33.848 | 17.006 | 90.00 | 111.03 | 90.00 | -2593.218 eV | 0.50% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.566 | 33.542 | 16.393 | 90.00 | 111.09 | 90.00 | -2601.093 eV | 0.90% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.139 | 33.478 | 16.291 | 90.00 | 110.18 | 90.00 | -250760.175 kJ/mol | 1.88% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.383 | 33.672 | 16.692 | 90.00 | 111.23 | 90.00 | -2592.857 eV | 0.76% | 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.