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) | 11.709 | 5.030 | 12.587 | 90.00 | 91.27 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.940 | 4.713 | 12.110 | 90.00 | 90.45 | 90.00 | -491.902 eV | 2.09% | Download CIF |
| MACE-OFF | P21/c (14) | 11.695 | 4.977 | 12.449 | 90.00 | 90.78 | 90.00 | -86237.306 kJ/mol | 0.42% | Download CIF |
| UMA Best | P21/c (14) | 11.777 | 5.063 | 12.679 | 90.00 | 91.17 | 90.00 | -488.405 eV | 0.34% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.146 | 4.626 | 12.102 | 90.00 | 91.39 | 90.00 | -491.920 eV | 2.62% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.431 | 5.117 | 12.343 | 90.00 | 92.54 | 90.00 | -86237.308 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.202 | 5.158 | 13.028 | 90.00 | 90.14 | 90.00 | -488.376 eV | 1.83% | 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.