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 | P212121 (19) | 6.525 | 11.696 | 40.653 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.287 | 11.584 | 39.122 | 90.00 | 90.00 | 90.00 | -2051.964 eV | 1.40% | Download CIF |
| MACE-OFF | P212121 (19) | 6.435 | 11.437 | 39.987 | 90.00 | 90.00 | 90.00 | -219229.568 kJ/mol | 0.87% | Download CIF |
| UMA Best | P212121 (19) | 6.524 | 11.695 | 40.646 | 90.00 | 90.00 | 90.00 | -2042.090 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.327 | 11.526 | 40.054 | 90.00 | 90.00 | 90.00 | -2051.353 eV | 0.99% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.422 | 11.470 | 40.377 | 90.00 | 90.00 | 90.00 | -219229.262 kJ/mol | 0.70% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.459 | 11.590 | 40.681 | 90.00 | 90.00 | 90.00 | -2041.807 eV | 0.33% | 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.