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) | 18.010 | 7.582 | 20.974 | 90.00 | 91.44 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.684 | 7.192 | 20.995 | 90.00 | 93.20 | 90.00 | -1828.349 eV | 1.34% | Download CIF |
| MACE-OFF | P21/c (14) | 17.903 | 7.361 | 20.538 | 90.00 | 92.54 | 90.00 | -214343.866 kJ/mol | 1.03% | Download CIF |
| UMA Best | P21/c (14) | 18.013 | 7.584 | 20.978 | 90.00 | 91.46 | 90.00 | -1827.473 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.926 | 7.064 | 22.366 | 90.00 | 96.51 | 90.00 | -1826.234 eV | 3.72% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.204 | 7.322 | 21.337 | 90.00 | 91.37 | 90.00 | -214343.692 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.226 | 7.269 | 22.371 | 90.00 | 95.89 | 90.00 | -1826.607 eV | 2.94% | 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.