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) | 6.991 | 21.259 | 10.794 | 90.00 | 94.97 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.827 | 19.511 | 10.959 | 90.00 | 95.78 | 90.00 | -1062.057 eV | 2.09% | Download CIF |
| MACE-OFF | P21/c (14) | 6.814 | 20.550 | 10.441 | 90.00 | 95.50 | 90.00 | -114297.650 kJ/mol | 1.57% | Download CIF |
| UMA Best | P21/c (14) | 6.952 | 21.012 | 10.698 | 90.00 | 94.89 | 90.00 | -1057.781 eV | 0.44% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.834 | 19.449 | 10.961 | 90.00 | 96.75 | 90.00 | -1062.082 eV | 2.22% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.898 | 21.522 | 10.007 | 90.00 | 98.43 | 90.00 | -114297.505 kJ/mol | 1.96% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.968 | 21.616 | 10.317 | 90.00 | 98.84 | 90.00 | -1057.577 eV | 1.43% | 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.