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) | 5.227 | 28.529 | 11.363 | 90.00 | 114.27 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.223 | 28.485 | 11.446 | 90.00 | 114.29 | 90.00 | -1072.354 eV | 0.16% | Download CIF |
| MACE-OFF | P21/c (14) | 5.160 | 28.192 | 11.186 | 90.00 | 114.25 | 90.00 | -116419.219 kJ/mol | 0.67% | Download CIF |
| UMA Best | P21/c (14) | 5.235 | 28.597 | 11.384 | 90.00 | 114.28 | 90.00 | -1069.060 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.205 | 27.961 | 11.725 | 90.00 | 114.20 | 90.00 | -1072.368 eV | 0.94% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.147 | 28.702 | 11.042 | 90.00 | 114.43 | 90.00 | -116419.151 kJ/mol | 0.84% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.225 | 28.855 | 11.334 | 90.00 | 113.93 | 90.00 | -1068.957 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.