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) | 20.935 | 6.523 | 10.832 | 90.00 | 91.79 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 20.342 | 6.211 | 10.722 | 90.00 | 91.68 | 90.00 | -982.898 eV | 1.45% | Download CIF |
| MACE-OFF | P21/c (14) | 20.501 | 6.286 | 10.384 | 90.00 | 90.05 | 90.00 | -110458.121 kJ/mol | 1.80% | Download CIF |
| UMA Best | P21/c (14) | 20.896 | 6.444 | 10.751 | 90.00 | 91.89 | 90.00 | -975.900 eV | 0.37% | Download CIF |
| GAFF+MACE | P21/c (14) | 19.848 | 6.184 | 10.739 | 90.00 | 90.68 | 90.00 | -983.202 eV | 1.98% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 20.420 | 6.263 | 10.443 | 90.00 | 90.79 | 90.00 | -110458.115 kJ/mol | 1.76% | Download CIF |
| GAFF+UMA | P21/c (14) | 20.490 | 6.372 | 10.816 | 90.00 | 92.19 | 90.00 | -975.864 eV | 0.80% | 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.