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) | 12.173 | 7.485 | 17.014 | 90.00 | 124.42 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.646 | 7.358 | 16.802 | 90.00 | 123.36 | 90.00 | -830.316 eV | 1.31% | Download CIF |
| MACE-OFF | P21/c (14) | 11.879 | 7.407 | 16.478 | 90.00 | 123.95 | 90.00 | -98996.185 kJ/mol | 1.14% | Download CIF |
| UMA Best | P21/c (14) | 12.149 | 7.466 | 16.909 | 90.00 | 123.90 | 90.00 | -828.150 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.663 | 7.331 | 16.952 | 90.00 | 124.23 | 90.00 | -830.317 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.832 | 7.394 | 16.574 | 90.00 | 124.45 | 90.00 | -98996.183 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.052 | 7.432 | 17.279 | 90.00 | 126.06 | 90.00 | -828.041 eV | 0.69% | 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.