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) | 11.395 | 12.647 | 10.984 | 90.00 | 112.30 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.122 | 12.362 | 10.124 | 90.00 | 113.56 | 90.00 | -1015.883 eV | 2.20% | Download CIF |
| MACE-OFF | P21/c (14) | 11.200 | 12.563 | 10.474 | 90.00 | 111.31 | 90.00 | -114606.971 kJ/mol | 1.26% | Download CIF |
| UMA Best | P21/c (14) | 11.397 | 12.652 | 10.985 | 90.00 | 112.30 | 90.00 | -1010.675 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.061 | 12.384 | 10.126 | 90.00 | 113.21 | 90.00 | -1015.872 eV | 2.22% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.418 | 11.862 | 11.071 | 90.00 | 114.55 | 90.00 | -114606.909 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.489 | 12.098 | 11.577 | 90.00 | 114.46 | 90.00 | -1010.548 eV | 1.96% | 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.