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 | C2/c (15) | 35.591 | 8.183 | 16.176 | 90.00 | 114.72 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 34.910 | 8.106 | 16.156 | 90.00 | 115.01 | 90.00 | -2956.964 eV | 0.52% | Download CIF |
| MACE-OFF | C2/c (15) | 35.379 | 7.898 | 15.935 | 90.00 | 114.71 | 90.00 | -284233.378 kJ/mol | 0.93% | Download CIF |
| UMA Best | C2/c (15) | 35.662 | 8.133 | 16.137 | 90.00 | 114.70 | 90.00 | -2944.725 eV | 0.17% | Download CIF |
| GAFF+MACE | C2/c (15) | 35.819 | 7.992 | 16.150 | 90.00 | 116.05 | 90.00 | -2956.293 eV | 0.64% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 35.820 | 7.918 | 15.870 | 90.00 | 115.27 | 90.00 | -284233.196 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | C2/c (15) | 35.985 | 8.078 | 16.009 | 90.00 | 115.78 | 90.00 | -2944.408 eV | 0.67% | 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.