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) | 8.036 | 22.644 | 7.094 | 90.00 | 100.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.941 | 22.687 | 6.830 | 90.00 | 102.11 | 90.00 | -844.006 eV | 1.02% | Download CIF |
| MACE-OFF | P21/c (14) | 7.965 | 22.060 | 6.805 | 90.00 | 98.27 | 90.00 | -93648.190 kJ/mol | 1.43% | Download CIF |
| UMA Best | P21/c (14) | 8.006 | 22.495 | 6.955 | 90.00 | 99.86 | 90.00 | -840.265 eV | 0.53% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.833 | 23.765 | 6.653 | 90.00 | 101.48 | 90.00 | -843.765 eV | 2.40% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.768 | 23.454 | 6.665 | 90.00 | 100.00 | 90.00 | -93647.913 kJ/mol | 2.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.880 | 24.366 | 6.911 | 90.00 | 103.51 | 90.00 | -839.905 eV | 2.32% | 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.