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) | 7.956 | 15.320 | 16.600 | 90.00 | 94.95 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.275 | 14.443 | 16.712 | 90.00 | 99.87 | 90.00 | -1455.806 eV | 2.19% | Download CIF |
| MACE-OFF | P21/c (14) | 7.736 | 14.842 | 16.554 | 90.00 | 97.68 | 90.00 | -158089.864 kJ/mol | 1.28% | Download CIF |
| UMA Best | P21/c (14) | 7.956 | 15.324 | 16.617 | 90.00 | 94.92 | 90.00 | -1450.677 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.118 | 14.951 | 16.545 | 90.00 | 93.90 | 90.00 | -1455.461 eV | 0.89% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.820 | 14.960 | 16.479 | 90.00 | 91.93 | 90.00 | -158089.604 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.004 | 15.111 | 16.591 | 90.00 | 92.75 | 90.00 | -1450.518 eV | 0.54% | 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.