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) | 14.987 | 13.097 | 6.609 | 90.00 | 98.30 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.082 | 12.467 | 6.704 | 90.00 | 98.62 | 90.00 | -872.862 eV | 2.07% | Download CIF |
| MACE-OFF | P21/c (14) | 14.619 | 13.100 | 6.538 | 90.00 | 98.27 | 90.00 | -95682.034 kJ/mol | 0.60% | Download CIF |
| UMA Best | P21/c (14) | 15.028 | 13.095 | 6.691 | 90.00 | 98.45 | 90.00 | -870.930 eV | 0.27% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.585 | 12.552 | 6.617 | 90.00 | 99.47 | 90.00 | -872.785 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.563 | 13.078 | 6.549 | 90.00 | 98.92 | 90.00 | -95681.985 kJ/mol | 0.71% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.890 | 13.042 | 6.753 | 90.00 | 99.31 | 90.00 | -870.824 eV | 0.63% | 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.