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) | 7.234 | 8.999 | 16.907 | 90.00 | 92.42 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.971 | 8.971 | 17.341 | 90.00 | 95.69 | 90.00 | -725.375 eV | 1.39% | Download CIF |
| MACE-OFF | P21/c (14) | 7.196 | 8.546 | 16.600 | 90.00 | 93.74 | 90.00 | -86965.242 kJ/mol | 1.35% | Download CIF |
| UMA Best | P21/c (14) | 7.241 | 9.003 | 16.915 | 90.00 | 92.45 | 90.00 | -722.065 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.710 | 9.013 | 17.592 | 90.00 | 93.55 | 90.00 | -725.342 eV | 2.01% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.488 | 8.819 | 17.521 | 90.00 | 94.66 | 90.00 | -86965.175 kJ/mol | 2.87% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.663 | 9.118 | 17.583 | 90.00 | 93.10 | 90.00 | -721.947 eV | 2.27% | 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.