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 | P-1 (2) | 6.162 | 7.744 | 17.894 | 102.46 | 90.72 | 111.31 | - | - | Download CIF |
| MACE | P-1 (2) | 6.212 | 7.334 | 17.070 | 78.68 | 80.20 | 70.93 | -525.153 eV | 8.70% | Download CIF |
| MACE-OFF | P-1 (2) | 5.964 | 7.606 | 17.472 | 78.28 | 80.71 | 68.28 | -54183.690 kJ/mol | 8.38% | Download CIF |
| UMA | P-1 (2) | 6.151 | 7.742 | 17.884 | 77.51 | 80.25 | 68.69 | -523.052 eV | 7.27% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.159 | 7.408 | 17.091 | 78.12 | 80.56 | 70.56 | -525.126 eV | 8.45% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.875 | 7.713 | 17.383 | 78.48 | 81.01 | 68.08 | -54183.672 kJ/mol | 8.44% | Download CIF |
| GAFF+UMA Best | P-1 (2) | 6.035 | 7.760 | 17.636 | 95.27 | 99.34 | 111.22 | -523.029 eV | 2.09% | 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.