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) | 10.784 | 15.647 | 14.244 | 90.00 | 125.21 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.365 | 15.040 | 13.882 | 90.00 | 125.88 | 90.00 | -1310.327 eV | 2.03% | Download CIF |
| MACE-OFF | P21/c (14) | 10.717 | 15.224 | 14.228 | 90.00 | 126.46 | 90.00 | -145672.385 kJ/mol | 0.69% | Download CIF |
| UMA Best | P21/c (14) | 10.788 | 15.652 | 14.247 | 90.00 | 125.21 | 90.00 | -1305.129 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.019 | 14.958 | 14.047 | 90.00 | 125.30 | 90.00 | -1310.195 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.664 | 15.110 | 14.255 | 90.00 | 126.29 | 90.00 | -145672.379 kJ/mol | 0.87% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.693 | 15.597 | 14.269 | 90.00 | 124.74 | 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.