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) | 11.764 | 13.961 | 9.664 | 90.00 | 113.05 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.222 | 15.281 | 8.697 | 90.00 | 112.00 | 90.00 | -983.027 eV | 4.11% | Download CIF |
| MACE-OFF | P21/c (14) | 11.553 | 13.306 | 9.588 | 90.00 | 112.96 | 90.00 | -102220.246 kJ/mol | 1.22% | Download CIF |
| UMA Best | P21/c (14) | 11.743 | 13.940 | 9.649 | 90.00 | 113.06 | 90.00 | -979.162 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.359 | 14.838 | 8.795 | 90.00 | 110.93 | 90.00 | -982.742 eV | 3.32% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.606 | 13.523 | 9.456 | 90.00 | 113.67 | 90.00 | -102220.124 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.623 | 14.095 | 9.529 | 90.00 | 113.11 | 90.00 | -979.080 eV | 0.60% | 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.