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) | 9.801 | 6.110 | 21.563 | 90.00 | 112.70 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.562 | 6.107 | 21.528 | 90.00 | 111.74 | 90.00 | -804.700 eV | 0.53% | Download CIF |
| MACE-OFF | P21/c (14) | 9.926 | 5.919 | 21.163 | 90.00 | 112.32 | 90.00 | -113829.271 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21/c (14) | 9.830 | 6.129 | 21.634 | 90.00 | 112.55 | 90.00 | -800.877 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.431 | 6.209 | 21.755 | 90.00 | 112.64 | 90.00 | -804.723 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.875 | 6.030 | 21.188 | 90.00 | 114.06 | 90.00 | -113829.161 kJ/mol | 0.76% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.827 | 6.168 | 21.735 | 90.00 | 113.00 | 90.00 | -800.817 eV | 0.36% | 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.