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) | 28.896 | 13.163 | 10.011 | 90.00 | 98.12 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 28.712 | 13.029 | 9.584 | 90.00 | 95.95 | 90.00 | -2405.898 eV | 1.19% | Download CIF |
| MACE-OFF | P21/c (14) | 28.543 | 12.891 | 9.728 | 90.00 | 98.73 | 90.00 | -246154.586 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21/c (14) | 28.933 | 13.168 | 9.877 | 90.00 | 98.23 | 90.00 | -2399.565 eV | 0.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 28.712 | 13.124 | 9.544 | 90.00 | 96.73 | 90.00 | -2405.776 eV | 1.06% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 28.631 | 13.092 | 9.630 | 90.00 | 98.00 | 90.00 | -246154.171 kJ/mol | 0.89% | Download CIF |
| GAFF+UMA | P21/c (14) | 28.709 | 13.149 | 9.758 | 90.00 | 97.86 | 90.00 | -2399.488 eV | 0.57% | 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.