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) | 6.500 | 19.866 | 7.375 | 90.00 | 90.77 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.345 | 19.268 | 7.713 | 90.00 | 91.48 | 90.00 | -643.750 eV | 1.73% | Download CIF |
| MACE-OFF | P21/c (14) | 6.410 | 19.503 | 7.363 | 90.00 | 90.83 | 90.00 | -80803.139 kJ/mol | 0.57% | Download CIF |
| UMA Best | P21/c (14) | 6.498 | 19.927 | 7.455 | 90.00 | 91.03 | 90.00 | -642.766 eV | 0.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.154 | 19.268 | 7.956 | 90.00 | 90.74 | 90.00 | -643.781 eV | 2.71% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.338 | 19.251 | 7.495 | 90.00 | 90.50 | 90.00 | -80803.094 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.485 | 19.821 | 7.568 | 90.00 | 91.42 | 90.00 | -642.735 eV | 0.57% | 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.