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) | 14.519 | 13.181 | 20.069 | 90.00 | 133.70 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.123 | 12.940 | 19.740 | 90.00 | 132.92 | 90.00 | -1822.364 eV | 1.10% | Download CIF |
| MACE-OFF | P21/c (14) | 14.076 | 13.130 | 19.546 | 90.00 | 132.55 | 90.00 | -195725.777 kJ/mol | 1.11% | Download CIF |
| UMA Best | P21/c (14) | 14.523 | 13.183 | 20.073 | 90.00 | 133.70 | 90.00 | -1812.769 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.883 | 12.979 | 19.732 | 90.00 | 132.04 | 90.00 | -1822.360 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.811 | 13.269 | 19.597 | 90.00 | 131.77 | 90.00 | -195725.672 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.076 | 13.308 | 19.862 | 90.00 | 132.34 | 90.00 | -1812.580 eV | 0.97% | 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.