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) | 8.203 | 11.969 | 12.323 | 90.00 | 108.17 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.922 | 11.751 | 11.970 | 90.00 | 104.71 | 90.00 | -836.564 eV | 1.67% | Download CIF |
| MACE-OFF | P21/c (14) | 8.169 | 11.813 | 12.149 | 90.00 | 107.86 | 90.00 | -117550.940 kJ/mol | 0.55% | Download CIF |
| UMA Best | P21/c (14) | 8.222 | 12.009 | 12.369 | 90.00 | 108.21 | 90.00 | -828.065 eV | 0.16% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.900 | 11.704 | 11.813 | 90.00 | 103.93 | 90.00 | -836.557 eV | 2.07% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.090 | 11.692 | 12.172 | 90.00 | 108.42 | 90.00 | -117550.986 kJ/mol | 0.84% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.231 | 12.052 | 12.539 | 90.00 | 109.77 | 90.00 | -828.044 eV | 0.61% | 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.