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) | 9.381 | 7.409 | 17.133 | 90.00 | 92.04 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.141 | 6.763 | 16.515 | 90.00 | 93.99 | 90.00 | -800.891 eV | 2.66% | Download CIF |
| MACE-OFF | P21/c (14) | 8.894 | 7.103 | 16.883 | 90.00 | 91.24 | 90.00 | -90974.192 kJ/mol | 1.87% | Download CIF |
| UMA Best | P21/c (14) | 9.341 | 7.384 | 17.113 | 90.00 | 92.19 | 90.00 | -795.895 eV | 0.16% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.173 | 7.011 | 16.398 | 90.00 | 93.23 | 90.00 | -800.784 eV | 2.09% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.008 | 7.168 | 16.749 | 90.00 | 91.54 | 90.00 | -90974.158 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.332 | 7.378 | 17.034 | 90.00 | 91.91 | 90.00 | -795.813 eV | 0.27% | 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.