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) | 9.846 | 22.430 | 12.877 | 90.00 | 123.70 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.643 | 21.789 | 12.829 | 90.00 | 123.06 | 90.00 | -1576.235 eV | 0.94% | Download CIF |
| MACE-OFF | P21/c (14) | 9.548 | 22.186 | 12.503 | 90.00 | 124.00 | 90.00 | -167950.360 kJ/mol | 1.20% | Download CIF |
| UMA Best | P21/c (14) | 9.824 | 22.446 | 12.843 | 90.00 | 123.69 | 90.00 | -1572.398 eV | 0.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.730 | 21.969 | 12.623 | 90.00 | 123.08 | 90.00 | -1576.033 eV | 0.92% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.738 | 22.253 | 12.407 | 90.00 | 123.58 | 90.00 | -167950.200 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.870 | 22.402 | 12.567 | 90.00 | 123.32 | 90.00 | -1572.240 eV | 0.50% | 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.