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) | 14.321 | 10.492 | 11.043 | 90.00 | 108.67 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.247 | 10.550 | 11.113 | 90.00 | 108.35 | 90.00 | -1076.562 eV | 0.31% | Download CIF |
| MACE-OFF | P21/c (14) | 13.886 | 10.139 | 10.841 | 90.00 | 108.12 | 90.00 | -106207.089 kJ/mol | 1.42% | Download CIF |
| UMA Best | P21/c (14) | 14.293 | 10.477 | 11.046 | 90.00 | 108.54 | 90.00 | -1070.482 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.729 | 10.565 | 11.369 | 90.00 | 107.26 | 90.00 | -1076.552 eV | 1.43% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.800 | 10.051 | 10.946 | 90.00 | 107.89 | 90.00 | -106207.096 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.053 | 10.239 | 11.331 | 90.00 | 107.39 | 90.00 | -1070.428 eV | 1.27% | 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.