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) | 3.936 | 18.477 | 12.637 | 90.00 | 97.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.879 | 18.115 | 12.348 | 90.00 | 97.80 | 90.00 | -617.406 eV | 0.98% | Download CIF |
| MACE-OFF | P21/c (14) | 3.874 | 18.497 | 12.360 | 90.00 | 96.12 | 90.00 | -84863.954 kJ/mol | 0.77% | Download CIF |
| UMA Best | P21/c (14) | 3.971 | 18.502 | 12.769 | 90.00 | 97.40 | 90.00 | -614.357 eV | 0.35% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.813 | 18.256 | 12.371 | 90.00 | 98.55 | 90.00 | -617.361 eV | 1.17% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.856 | 18.516 | 12.421 | 90.00 | 96.71 | 90.00 | -84863.968 kJ/mol | 0.73% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.960 | 18.649 | 12.865 | 90.00 | 98.38 | 90.00 | -614.351 eV | 0.64% | 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.