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) | 6.166 | 17.186 | 8.811 | 90.00 | 102.16 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.305 | 16.673 | 9.000 | 90.00 | 96.64 | 90.00 | -601.811 eV | 1.74% | Download CIF |
| MACE-OFF Best | P21/c (14) | 6.143 | 16.914 | 8.851 | 90.00 | 101.76 | 90.00 | -81165.971 kJ/mol | 0.44% | Download CIF |
| UMA | P21/c (14) | 6.236 | 17.191 | 8.940 | 90.00 | 101.47 | 90.00 | -599.337 eV | 0.50% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.634 | 16.646 | 8.551 | 90.00 | 94.09 | 90.00 | -601.841 eV | 3.03% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.211 | 17.067 | 8.907 | 90.00 | 100.39 | 90.00 | -81165.880 kJ/mol | 0.58% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.315 | 17.221 | 8.977 | 90.00 | 100.99 | 90.00 | -599.221 eV | 0.86% | 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.