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) | 9.141 | 13.048 | 15.640 | 90.00 | 123.26 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.113 | 13.392 | 14.629 | 90.00 | 122.58 | 90.00 | -1054.313 eV | 1.63% | Download CIF |
| MACE-OFF | P21/c (14) | 8.756 | 12.765 | 15.060 | 90.00 | 122.36 | 90.00 | -102453.431 kJ/mol | 1.77% | Download CIF |
| UMA Best | P21/c (14) | 9.079 | 12.992 | 15.449 | 90.00 | 123.10 | 90.00 | -1049.746 eV | 0.40% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.051 | 13.443 | 14.568 | 90.00 | 121.43 | 90.00 | -1054.339 eV | 1.98% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.669 | 13.325 | 14.278 | 90.00 | 120.59 | 90.00 | -102453.455 kJ/mol | 2.91% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.933 | 13.432 | 14.818 | 90.00 | 121.27 | 90.00 | -1049.641 eV | 1.93% | 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.