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) | 11.992 | 14.369 | 11.245 | 90.00 | 102.04 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.934 | 14.176 | 11.108 | 90.00 | 103.49 | 90.00 | -1248.134 eV | 0.64% | Download CIF |
| MACE-OFF Best | P21/c (14) | 11.971 | 14.337 | 11.230 | 90.00 | 102.04 | 90.00 | -164261.224 kJ/mol | 0.09% | Download CIF |
| UMA | P21/c (14) | 12.033 | 14.412 | 11.284 | 90.00 | 102.03 | 90.00 | -1245.509 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.977 | 14.150 | 11.108 | 90.00 | 103.72 | 90.00 | -1248.139 eV | 0.63% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.938 | 14.241 | 11.220 | 90.00 | 102.10 | 90.00 | -164261.215 kJ/mol | 0.27% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.337 | 14.396 | 11.339 | 90.00 | 102.72 | 90.00 | -1245.277 eV | 0.71% | 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.