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) | 11.183 | 8.520 | 15.459 | 90.00 | 94.09 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.294 | 7.933 | 15.946 | 90.00 | 102.18 | 90.00 | -925.729 eV | 2.59% | Download CIF |
| MACE-OFF | P21/c (14) | 11.686 | 8.462 | 14.437 | 90.00 | 94.56 | 90.00 | -135768.674 kJ/mol | 2.01% | Download CIF |
| UMA Best | P21/c (14) | 11.187 | 8.526 | 15.453 | 90.00 | 94.04 | 90.00 | -921.566 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.006 | 7.591 | 16.201 | 90.00 | 100.90 | 90.00 | -924.841 eV | 4.48% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.244 | 8.238 | 15.559 | 90.00 | 96.35 | 90.00 | -135768.553 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.055 | 7.949 | 15.766 | 90.00 | 100.99 | 90.00 | -921.185 eV | 3.39% | 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.