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) | 8.707 | 9.634 | 13.786 | 90.00 | 101.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.492 | 9.362 | 13.965 | 90.00 | 102.84 | 90.00 | -704.791 eV | 1.24% | Download CIF |
| MACE-OFF | P21/c (14) | 8.590 | 9.358 | 13.502 | 90.00 | 101.72 | 90.00 | -125259.711 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21/c (14) | 8.839 | 9.693 | 13.968 | 90.00 | 101.85 | 90.00 | -699.976 eV | 0.62% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.547 | 8.847 | 14.605 | 90.00 | 105.03 | 90.00 | -704.623 eV | 3.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.968 | 9.124 | 13.665 | 90.00 | 101.20 | 90.00 | -125259.685 kJ/mol | 1.54% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.951 | 9.254 | 14.446 | 90.00 | 102.72 | 90.00 | -699.926 eV | 2.05% | 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.