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) | 6.112 | 5.212 | 32.827 | 90.00 | 98.09 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.011 | 5.178 | 32.624 | 90.00 | 98.06 | 90.00 | -661.453 eV | 0.49% | Download CIF |
| MACE-OFF | P21/c (14) | 5.781 | 5.728 | 29.431 | 90.00 | 98.17 | 90.00 | -102130.660 kJ/mol | 4.29% | Download CIF |
| UMA Best | P21/c (14) | 6.116 | 5.216 | 32.861 | 90.00 | 98.10 | 90.00 | -659.918 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.562 | 5.617 | 28.159 | 90.00 | 94.00 | 90.00 | -661.727 eV | 5.27% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.378 | 5.310 | 29.783 | 90.00 | 92.81 | 90.00 | -102130.503 kJ/mol | 3.07% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.845 | 5.256 | 30.995 | 90.00 | 91.92 | 90.00 | -659.483 eV | 3.64% | 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.