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) | 10.321 | 11.391 | 19.310 | 90.00 | 107.34 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.685 | 11.633 | 19.097 | 90.00 | 109.83 | 90.00 | -1478.259 eV | 1.36% | Download CIF |
| MACE-OFF | P21/c (14) | 9.934 | 11.859 | 18.871 | 90.00 | 109.90 | 90.00 | -158386.947 kJ/mol | 1.93% | Download CIF |
| UMA | P21/c (14) | 10.006 | 12.010 | 19.215 | 90.00 | 109.16 | 90.00 | -1473.248 eV | 1.66% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.214 | 11.741 | 19.197 | 90.00 | 110.65 | 90.00 | -1478.611 eV | 1.09% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.867 | 11.871 | 18.968 | 90.00 | 109.86 | 90.00 | -158387.122 kJ/mol | 1.96% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 10.322 | 11.740 | 19.100 | 90.00 | 108.14 | 90.00 | -1472.941 eV | 0.77% | 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.