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) | 10.502 | 23.561 | 7.753 | 90.00 | 96.60 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.201 | 23.702 | 8.221 | 90.00 | 100.11 | 90.00 | -1292.869 eV | 1.91% | Download CIF |
| MACE-OFF | P21/c (14) | 10.479 | 23.414 | 7.449 | 90.00 | 92.91 | 90.00 | -148446.852 kJ/mol | 1.14% | Download CIF |
| UMA Best | P21/c (14) | 10.503 | 23.587 | 7.753 | 90.00 | 96.56 | 90.00 | -1291.928 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.316 | 23.973 | 7.647 | 90.00 | 107.49 | 90.00 | -1292.949 eV | 2.82% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.401 | 24.084 | 7.117 | 90.00 | 106.22 | 90.00 | -148446.020 kJ/mol | 4.06% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.664 | 23.896 | 7.384 | 90.00 | 107.13 | 90.00 | -1291.065 eV | 3.85% | 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.