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) | 14.180 | 9.996 | 12.855 | 90.00 | 112.57 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 14.180 | 9.996 | 12.855 | 90.00 | 112.57 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 14.039 | 9.674 | 12.593 | 90.00 | 111.76 | 90.00 | -118555.400 kJ/mol | 1.12% | Download CIF |
| UMA | P21/c (14) | 14.183 | 9.996 | 12.853 | 90.00 | 112.56 | 90.00 | -1138.564 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.180 | 9.996 | 12.855 | 90.00 | 112.57 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.076 | 9.964 | 13.027 | 90.00 | 114.41 | 90.00 | -118555.060 kJ/mol | 1.75% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.414 | 10.213 | 13.260 | 90.00 | 115.06 | 90.00 | -1138.015 eV | 2.02% | 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.