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) | 7.838 | 11.953 | 12.355 | 90.00 | 90.86 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.333 | 11.500 | 13.183 | 90.00 | 92.44 | 90.00 | -792.676 eV | 2.97% | Download CIF |
| MACE-OFF | P21/c (14) | 7.729 | 11.811 | 11.999 | 90.00 | 90.85 | 90.00 | -99313.428 kJ/mol | 0.91% | Download CIF |
| UMA Best | P21/c (14) | 7.847 | 11.950 | 12.360 | 90.00 | 90.92 | 90.00 | -789.154 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.255 | 11.445 | 13.329 | 90.00 | 93.41 | 90.00 | -792.651 eV | 3.50% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.581 | 11.467 | 12.493 | 90.00 | 91.86 | 90.00 | -99313.380 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.582 | 11.528 | 13.411 | 90.00 | 93.43 | 90.00 | -789.005 eV | 2.80% | 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.