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) | 11.305 | 11.422 | 11.963 | 90.00 | 102.32 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.059 | 11.210 | 11.789 | 90.00 | 102.63 | 90.00 | -1020.417 eV | 0.94% | Download CIF |
| MACE-OFF | P21/c (14) | 10.872 | 11.276 | 11.685 | 90.00 | 103.57 | 90.00 | -98304.542 kJ/mol | 1.35% | Download CIF |
| UMA Best | P21/c (14) | 11.194 | 11.443 | 11.925 | 90.00 | 102.82 | 90.00 | -1016.005 eV | 0.29% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.970 | 11.236 | 11.748 | 90.00 | 101.63 | 90.00 | -1020.422 eV | 1.13% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.616 | 11.424 | 11.508 | 90.00 | 102.13 | 90.00 | -98304.641 kJ/mol | 1.67% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.905 | 11.585 | 11.809 | 90.00 | 101.88 | 90.00 | -1015.960 eV | 1.08% | 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.