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) | 5.614 | 17.823 | 12.079 | 90.00 | 113.91 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 5.599 | 17.516 | 11.954 | 90.00 | 114.85 | 90.00 | -742.939 eV | 0.59% | Download CIF |
| MACE-OFF | P21/c (14) | 5.213 | 17.403 | 11.744 | 90.00 | 112.77 | 90.00 | -74866.859 kJ/mol | 2.15% | Download CIF |
| UMA | P21/c (14) | 5.545 | 17.604 | 11.936 | 90.00 | 113.63 | 90.00 | -740.577 eV | 0.63% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.999 | 14.099 | 12.857 | 90.00 | 119.16 | 90.00 | -741.834 eV | 9.15% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.500 | 17.465 | 11.500 | 90.00 | 113.92 | 90.00 | -74866.604 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.214 | 17.183 | 11.859 | 90.00 | 116.52 | 90.00 | -740.331 eV | 2.92% | 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.