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) | 9.795 | 12.533 | 15.356 | 90.00 | 110.72 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.628 | 12.444 | 14.879 | 90.00 | 106.21 | 90.00 | -1207.902 eV | 1.34% | Download CIF |
| MACE-OFF | P21/c (14) | 10.652 | 11.202 | 14.402 | 90.00 | 121.93 | 90.00 | -135365.078 kJ/mol | 5.30% | Download CIF |
| UMA | P21/c (14) | 9.657 | 12.501 | 15.341 | 90.00 | 110.94 | 90.00 | -1201.124 eV | 0.31% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.782 | 12.353 | 15.045 | 90.00 | 110.85 | 90.00 | -1207.566 eV | 0.61% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.594 | 12.402 | 14.953 | 90.00 | 112.74 | 90.00 | -136778.736 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 9.756 | 12.435 | 15.318 | 90.00 | 111.19 | 90.00 | -1200.928 eV | 0.28% | 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.