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) | 7.874 | 6.058 | 11.628 | 90.00 | 91.97 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.722 | 5.784 | 10.987 | 90.00 | 91.80 | 90.00 | -361.624 eV | 3.48% | Download CIF |
| MACE-OFF | P21/c (14) | 7.537 | 6.026 | 11.531 | 90.00 | 90.26 | 90.00 | -45280.848 kJ/mol | 1.10% | Download CIF |
| UMA Best | P21/c (14) | 7.904 | 6.064 | 11.709 | 90.00 | 91.92 | 90.00 | -362.078 eV | 0.20% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.548 | 5.851 | 11.015 | 90.00 | 91.22 | 90.00 | -361.591 eV | 2.94% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.558 | 6.080 | 11.410 | 90.00 | 90.88 | 90.00 | -45280.834 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.617 | 6.147 | 11.524 | 90.00 | 90.04 | 90.00 | -362.072 eV | 1.12% | 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.