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) | 6.034 | 12.981 | 11.489 | 90.00 | 91.19 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.994 | 12.489 | 11.160 | 90.00 | 91.90 | 90.00 | -587.616 eV | 1.29% | Download CIF |
| MACE-OFF | P21/c (14) | 5.738 | 12.789 | 11.314 | 90.00 | 92.23 | 90.00 | -66316.923 kJ/mol | 1.41% | Download CIF |
| UMA Best | P21/c (14) | 6.031 | 12.972 | 11.482 | 90.00 | 91.16 | 90.00 | -584.884 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.019 | 12.301 | 11.244 | 90.00 | 92.22 | 90.00 | -587.619 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.669 | 12.667 | 11.476 | 90.00 | 92.48 | 90.00 | -66316.921 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.860 | 12.512 | 11.842 | 90.00 | 92.15 | 90.00 | -584.864 eV | 1.68% | 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.