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) | 10.789 | 15.651 | 14.249 | 90.00 | 125.15 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.346 | 15.031 | 13.882 | 90.00 | 125.77 | 90.00 | -1310.327 eV | 2.01% | Download CIF |
| MACE-OFF | P21/c (14) | 10.709 | 15.213 | 14.229 | 90.00 | 126.43 | 90.00 | -145672.385 kJ/mol | 0.73% | Download CIF |
| UMA Best | P21/c (14) | 10.792 | 15.655 | 14.252 | 90.00 | 125.15 | 90.00 | -1305.131 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.020 | 14.958 | 14.046 | 90.00 | 125.30 | 90.00 | -1310.196 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.667 | 15.109 | 14.254 | 90.00 | 126.30 | 90.00 | -145672.380 kJ/mol | 0.88% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.693 | 15.596 | 14.269 | 90.00 | 124.73 | 90.00 | -1305.056 eV | 0.27% | 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.