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) | 8.615 | 9.890 | 27.441 | 90.00 | 103.43 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.421 | 9.763 | 26.088 | 90.00 | 104.32 | 90.00 | -1500.905 eV | 1.49% | Download CIF |
| MACE-OFF | P21/c (14) | 8.476 | 9.692 | 26.598 | 90.00 | 105.87 | 90.00 | -159643.344 kJ/mol | 1.34% | Download CIF |
| UMA Best | P21/c (14) | 8.577 | 9.859 | 27.084 | 90.00 | 104.36 | 90.00 | -1495.700 eV | 0.43% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.445 | 9.699 | 26.142 | 90.00 | 104.08 | 90.00 | -1500.907 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.699 | 9.492 | 26.386 | 90.00 | 103.80 | 90.00 | -159643.205 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.768 | 9.673 | 26.727 | 90.00 | 102.92 | 90.00 | -1495.561 eV | 1.14% | 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.