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) | 7.861 | 17.600 | 12.600 | 90.00 | 126.04 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.366 | 17.165 | 12.432 | 90.00 | 125.57 | 90.00 | -916.959 eV | 1.73% | Download CIF |
| MACE-OFF | P21/c (14) | 7.858 | 17.036 | 12.335 | 90.00 | 126.80 | 90.00 | -124133.633 kJ/mol | 0.96% | Download CIF |
| UMA Best | P21/c (14) | 7.867 | 17.615 | 12.589 | 90.00 | 126.05 | 90.00 | -908.513 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.384 | 17.411 | 12.215 | 90.00 | 125.26 | 90.00 | -917.016 eV | 1.77% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.802 | 17.819 | 11.907 | 90.00 | 126.74 | 90.00 | -124133.561 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.829 | 18.104 | 12.076 | 90.00 | 125.86 | 90.00 | -908.514 eV | 1.26% | 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.