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) | 3.968 | 10.900 | 17.579 | 90.00 | 91.29 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.830 | 10.989 | 17.576 | 90.00 | 95.34 | 90.00 | -502.643 eV | 1.09% | Download CIF |
| MACE-OFF | P21/c (14) | 3.892 | 10.619 | 16.952 | 90.00 | 90.66 | 90.00 | -64199.776 kJ/mol | 1.40% | Download CIF |
| UMA Best | P21/c (14) | 3.970 | 10.905 | 17.544 | 90.00 | 91.43 | 90.00 | -499.590 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.100 | 8.550 | 13.712 | 90.00 | 96.82 | 90.00 | -502.915 eV | 16.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.922 | 9.986 | 14.906 | 90.00 | 94.48 | 90.00 | -64199.926 kJ/mol | 8.23% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.656 | 10.317 | 15.386 | 90.00 | 95.87 | 90.00 | -499.576 eV | 6.28% | 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.