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) | 7.695 | 7.788 | 23.752 | 85.64 | 84.71 | 61.90 | - | - | Download CIF |
| MACE | P-1 (2) | 7.646 | 7.760 | 23.658 | 86.56 | 83.26 | 68.80 | -886.157 eV | 1.09% | Download CIF |
| MACE-OFF | P-1 (2) | 7.616 | 7.752 | 23.096 | 88.29 | 87.07 | 62.97 | -109048.064 kJ/mol | 1.27% | Download CIF |
| UMA Best | P-1 (2) | 7.691 | 7.803 | 23.787 | 86.04 | 84.90 | 62.04 | -883.843 eV | 0.13% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.722 | 7.755 | 23.458 | 84.50 | 82.86 | 66.61 | -886.146 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.629 | 7.780 | 22.804 | 88.14 | 87.54 | 63.56 | -109048.065 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.809 | 7.858 | 23.417 | 84.23 | 84.72 | 61.47 | -883.706 eV | 0.80% | 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.