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) | 11.446 | 8.461 | 17.364 | 90.00 | 113.97 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.189 | 8.552 | 16.771 | 90.00 | 114.81 | 90.00 | -1066.125 eV | 1.20% | Download CIF |
| MACE-OFF | P21/c (14) | 11.308 | 8.230 | 17.084 | 90.00 | 115.83 | 90.00 | -107965.088 kJ/mol | 1.10% | Download CIF |
| UMA Best | P21/c (14) | 11.435 | 8.359 | 17.276 | 90.00 | 114.75 | 90.00 | -1063.169 eV | 0.37% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.941 | 8.589 | 16.941 | 90.00 | 114.58 | 90.00 | -1065.977 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.869 | 8.220 | 17.328 | 90.00 | 115.31 | 90.00 | -107965.074 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.323 | 8.288 | 17.369 | 90.00 | 114.11 | 90.00 | -1062.998 eV | 0.54% | 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.