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) | 7.702 | 13.871 | 14.255 | 90.00 | 98.10 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.527 | 13.767 | 14.201 | 90.00 | 98.80 | 90.00 | -1010.442 eV | 0.63% | Download CIF |
| MACE-OFF | P21/c (14) | 7.573 | 13.353 | 14.135 | 90.00 | 98.71 | 90.00 | -108088.355 kJ/mol | 1.10% | Download CIF |
| UMA Best | P21/c (14) | 7.706 | 13.855 | 14.302 | 90.00 | 98.21 | 90.00 | -1006.110 eV | 0.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.615 | 13.802 | 14.056 | 90.00 | 98.94 | 90.00 | -1010.561 eV | 0.58% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.606 | 13.623 | 13.801 | 90.00 | 100.20 | 90.00 | -108088.340 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.754 | 13.851 | 13.880 | 90.00 | 99.79 | 90.00 | -1006.045 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.