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) | 9.038 | 19.201 | 14.101 | 90.00 | 122.97 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.944 | 18.485 | 14.206 | 90.00 | 123.49 | 90.00 | -1333.225 eV | 0.97% | Download CIF |
| MACE-OFF | P21/c (14) | 8.857 | 18.745 | 14.303 | 90.00 | 125.74 | 90.00 | -194894.235 kJ/mol | 1.22% | Download CIF |
| UMA Best | P21/c (14) | 9.043 | 19.202 | 14.111 | 90.00 | 122.98 | 90.00 | -1327.299 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.871 | 18.524 | 14.119 | 90.00 | 123.17 | 90.00 | -1332.992 eV | 0.94% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.734 | 18.986 | 13.738 | 90.00 | 122.07 | 90.00 | -194893.362 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.911 | 19.210 | 13.761 | 90.00 | 122.03 | 90.00 | -1326.829 eV | 0.73% | 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.