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) | 6.313 | 19.929 | 16.392 | 90.00 | 95.76 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.167 | 19.189 | 15.931 | 90.00 | 94.52 | 90.00 | -1327.643 eV | 1.59% | Download CIF |
| MACE-OFF | P21/c (14) | 6.261 | 19.257 | 16.083 | 90.00 | 94.39 | 90.00 | -143329.918 kJ/mol | 1.14% | Download CIF |
| UMA Best | P21/c (14) | 6.296 | 19.691 | 16.397 | 90.00 | 95.85 | 90.00 | -1323.949 eV | 0.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.952 | 19.218 | 16.436 | 90.00 | 92.00 | 90.00 | -1327.535 eV | 1.94% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.166 | 19.064 | 16.188 | 90.00 | 92.00 | 90.00 | -143329.923 kJ/mol | 1.67% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.159 | 19.549 | 16.555 | 90.00 | 93.75 | 90.00 | -1324.176 eV | 1.08% | 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.