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) | 9.901 | 10.539 | 21.518 | 90.00 | 116.32 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 9.901 | 10.539 | 21.518 | 90.00 | 116.32 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 9.834 | 10.520 | 20.757 | 90.00 | 118.01 | 90.00 | -280430.800 kJ/mol | 0.89% | Download CIF |
| UMA | P21/c (14) | 10.138 | 10.780 | 21.960 | 90.00 | 116.46 | 90.00 | -1162.295 eV | 1.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.901 | 10.539 | 21.518 | 90.00 | 116.32 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.794 | 10.567 | 20.714 | 90.00 | 117.94 | 90.00 | -280430.795 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.107 | 10.694 | 22.171 | 90.00 | 115.78 | 90.00 | -1162.180 eV | 1.15% | 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.