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) | 10.132 | 6.004 | 23.366 | 90.00 | 104.96 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.940 | 5.665 | 23.403 | 90.00 | 103.40 | 90.00 | -948.427 eV | 1.43% | Download CIF |
| MACE-OFF | P21/c (14) | 9.831 | 5.872 | 22.978 | 90.00 | 103.72 | 90.00 | -98068.987 kJ/mol | 1.25% | Download CIF |
| UMA Best | P21/c (14) | 10.136 | 6.006 | 23.379 | 90.00 | 104.93 | 90.00 | -944.407 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.953 | 5.803 | 22.954 | 90.00 | 103.18 | 90.00 | -948.260 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.663 | 6.297 | 21.866 | 90.00 | 100.55 | 90.00 | -98068.495 kJ/mol | 3.06% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.293 | 6.071 | 22.774 | 90.00 | 104.06 | 90.00 | -944.383 eV | 0.96% | 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.