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) | 8.804 | 7.182 | 13.936 | 90.00 | 122.20 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.270 | 6.782 | 13.700 | 90.00 | 125.96 | 90.00 | -485.003 eV | 2.44% | Download CIF |
| MACE-OFF Best | P21/c (14) | 8.643 | 7.064 | 13.688 | 90.00 | 122.56 | 90.00 | -64691.057 kJ/mol | 0.91% | Download CIF |
| UMA | P21/c (14) | 8.993 | 7.305 | 14.146 | 90.00 | 121.96 | 90.00 | -483.047 eV | 0.92% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.852 | 6.774 | 14.218 | 90.00 | 126.68 | 90.00 | -484.722 eV | 1.79% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.690 | 6.954 | 13.817 | 90.00 | 123.23 | 90.00 | -64690.996 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.090 | 7.243 | 14.144 | 90.00 | 121.46 | 90.00 | -482.997 eV | 1.00% | 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.