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) | 12.568 | 12.003 | 18.549 | 90.00 | 127.10 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.537 | 11.823 | 18.471 | 90.00 | 127.14 | 90.00 | -1495.272 eV | 0.36% | Download CIF |
| MACE-OFF | P21/c (14) | 12.221 | 11.871 | 18.533 | 90.00 | 127.01 | 90.00 | -182106.528 kJ/mol | 0.67% | Download CIF |
| UMA Best | P21/c (14) | 12.571 | 12.006 | 18.553 | 90.00 | 127.11 | 90.00 | -1490.582 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.653 | 11.631 | 18.448 | 90.00 | 126.88 | 90.00 | -1495.259 eV | 0.74% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.277 | 11.776 | 18.642 | 90.00 | 127.24 | 90.00 | -182106.519 kJ/mol | 0.80% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.908 | 12.005 | 18.242 | 90.00 | 127.71 | 90.00 | -1490.428 eV | 0.79% | 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.