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) | 11.683 | 8.902 | 26.745 | 90.00 | 106.35 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.304 | 8.965 | 27.468 | 90.00 | 106.61 | 90.00 | -1833.257 eV | 1.13% | Download CIF |
| MACE-OFF Best | P21/c (14) | 11.542 | 8.874 | 26.463 | 90.00 | 106.18 | 90.00 | -239055.807 kJ/mol | 0.45% | Download CIF |
| UMA | P21/c (14) | 11.757 | 8.948 | 27.068 | 90.00 | 107.05 | 90.00 | -1827.447 eV | 0.46% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.060 | 8.806 | 27.626 | 90.00 | 112.13 | 90.00 | -1832.998 eV | 1.80% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.002 | 8.951 | 26.442 | 90.00 | 112.08 | 90.00 | -239055.743 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.320 | 8.890 | 27.236 | 90.00 | 113.28 | 90.00 | -1827.155 eV | 1.88% | 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.