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) | 7.756 | 22.344 | 13.838 | 90.00 | 115.97 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.384 | 22.209 | 13.396 | 90.00 | 115.22 | 90.00 | -1336.404 eV | 1.50% | Download CIF |
| MACE-OFF | P21/c (14) | 7.167 | 22.118 | 13.064 | 90.00 | 109.34 | 90.00 | -155557.494 kJ/mol | 2.98% | Download CIF |
| UMA Best | P21/c (14) | 7.732 | 22.351 | 13.641 | 90.00 | 115.87 | 90.00 | -1332.222 eV | 0.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.091 | 21.849 | 13.218 | 90.00 | 109.47 | 90.00 | -1336.520 eV | 3.15% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.445 | 22.317 | 13.210 | 90.00 | 113.72 | 90.00 | -155557.046 kJ/mol | 1.65% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.658 | 22.648 | 13.568 | 90.00 | 115.99 | 90.00 | -1331.855 eV | 0.77% | 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.