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) | 12.882 | 3.764 | 29.330 | 90.00 | 105.85 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.934 | 3.840 | 29.677 | 90.00 | 106.96 | 90.00 | -1013.993 eV | 0.71% | Download CIF |
| MACE-OFF | P21/c (14) | 12.694 | 3.756 | 28.940 | 90.00 | 106.00 | 90.00 | -102175.903 kJ/mol | 0.51% | Download CIF |
| UMA Best | P21/c (14) | 12.898 | 3.797 | 29.360 | 90.00 | 105.97 | 90.00 | -1011.093 eV | 0.20% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.738 | 4.395 | 27.160 | 90.00 | 105.94 | 90.00 | -1013.849 eV | 4.22% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.720 | 4.095 | 27.547 | 90.00 | 105.99 | 90.00 | -102175.439 kJ/mol | 2.71% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.853 | 3.950 | 28.733 | 90.00 | 105.33 | 90.00 | -1010.939 eV | 1.25% | 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.