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) | 25.182 | 7.268 | 17.641 | 90.00 | 126.72 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 23.443 | 6.823 | 17.304 | 90.00 | 121.66 | 90.00 | -1667.807 eV | 2.96% | Download CIF |
| MACE-OFF | C2/c (15) | 24.474 | 7.029 | 17.157 | 90.00 | 125.08 | 90.00 | -197517.817 kJ/mol | 1.63% | Download CIF |
| UMA Best | C2/c (15) | 25.185 | 7.269 | 17.647 | 90.00 | 126.72 | 90.00 | -1669.522 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 25.534 | 7.270 | 15.984 | 90.00 | 127.66 | 90.00 | -1665.679 eV | 1.89% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 25.977 | 6.983 | 16.630 | 90.00 | 129.64 | 90.00 | -197516.948 kJ/mol | 2.40% | Download CIF |
| GAFF+UMA | C2/c (15) | 26.237 | 7.292 | 17.441 | 90.00 | 129.97 | 90.00 | -1669.047 eV | 1.24% | 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.