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) | 18.478 | 6.713 | 15.637 | 90.00 | 101.86 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 18.158 | 6.597 | 15.753 | 90.00 | 101.52 | 90.00 | -1193.672 eV | 0.73% | Download CIF |
| MACE-OFF | P21/c (14) | 18.119 | 6.644 | 15.320 | 90.00 | 103.28 | 90.00 | -157371.620 kJ/mol | 0.96% | Download CIF |
| UMA Best | P21/c (14) | 18.487 | 6.715 | 15.642 | 90.00 | 101.88 | 90.00 | -1189.337 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.896 | 6.514 | 15.914 | 90.00 | 102.34 | 90.00 | -1193.784 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.912 | 6.622 | 15.463 | 90.00 | 103.44 | 90.00 | -157371.582 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P21/c (14) | 18.412 | 6.527 | 15.880 | 90.00 | 102.96 | 90.00 | -1189.208 eV | 0.88% | 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.