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) | 9.952 | 13.494 | 23.760 | 90.00 | 94.44 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.988 | 13.362 | 23.877 | 90.00 | 93.66 | 90.00 | -2181.955 eV | 0.38% | Download CIF |
| MACE-OFF | P21/c (14) | 9.800 | 13.446 | 23.222 | 90.00 | 95.50 | 90.00 | -244632.700 kJ/mol | 0.79% | Download CIF |
| UMA Best | P21/c (14) | 9.992 | 13.511 | 23.814 | 90.00 | 94.33 | 90.00 | -2171.462 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.086 | 12.876 | 23.867 | 90.00 | 93.17 | 90.00 | -2182.769 eV | 1.18% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.815 | 13.332 | 23.300 | 90.00 | 96.73 | 90.00 | -244632.681 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.997 | 13.416 | 24.192 | 90.00 | 96.10 | 90.00 | -2171.449 eV | 0.63% | 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.