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) | 6.926 | 8.707 | 14.223 | 90.00 | 114.57 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.542 | 8.706 | 13.891 | 90.00 | 112.58 | 90.00 | -557.721 eV | 1.50% | Download CIF |
| MACE-OFF | P21/c (14) | 6.815 | 8.647 | 14.223 | 90.00 | 115.75 | 90.00 | -68088.224 kJ/mol | 0.49% | Download CIF |
| UMA Best | P21/c (14) | 6.904 | 8.728 | 14.103 | 90.00 | 114.61 | 90.00 | -555.481 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.558 | 8.756 | 13.938 | 90.00 | 112.74 | 90.00 | -557.683 eV | 1.48% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.770 | 9.159 | 13.977 | 90.00 | 117.49 | 90.00 | -68087.968 kJ/mol | 1.80% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.926 | 8.807 | 14.052 | 90.00 | 116.26 | 90.00 | -555.384 eV | 0.55% | 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.