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) | 4.729 | 36.330 | 11.559 | 90.00 | 110.44 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.734 | 36.296 | 11.554 | 90.00 | 110.50 | 90.00 | -1297.635 eV | 0.05% | Download CIF |
| MACE-OFF | P21/c (14) | 4.419 | 36.929 | 11.273 | 90.00 | 109.53 | 90.00 | -124783.173 kJ/mol | 1.86% | Download CIF |
| UMA Best | P21/c (14) | 4.731 | 36.353 | 11.568 | 90.00 | 110.42 | 90.00 | -1295.506 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.751 | 32.890 | 11.091 | 90.00 | 117.06 | 90.00 | -1297.601 eV | 6.47% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.325 | 33.066 | 11.009 | 90.00 | 113.79 | 90.00 | -124782.770 kJ/mol | 4.70% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.456 | 33.735 | 11.153 | 90.00 | 114.70 | 90.00 | -1295.112 eV | 4.73% | 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.