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) | 6.060 | 7.185 | 16.872 | 78.56 | 88.07 | 86.93 | - | - | Download CIF |
| MACE | P-1 (2) | 6.085 | 7.083 | 16.631 | 78.82 | 88.26 | 88.45 | -495.112 eV | 0.73% | Download CIF |
| MACE-OFF | P-1 (2) | 5.843 | 6.962 | 16.885 | 78.73 | 87.95 | 88.13 | -55127.208 kJ/mol | 1.26% | Download CIF |
| UMA Best | P-1 (2) | 6.028 | 7.149 | 16.855 | 78.50 | 88.19 | 86.87 | -493.126 eV | 0.21% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.147 | 7.668 | 14.763 | 88.41 | 87.03 | 85.04 | -495.266 eV | 4.63% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.892 | 6.987 | 16.767 | 78.70 | 89.02 | 88.50 | -55127.178 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.076 | 7.058 | 16.856 | 78.52 | 88.44 | 87.71 | -493.110 eV | 0.47% | 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.