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) | 10.516 | 24.645 | 7.701 | 90.00 | 107.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.819 | 23.511 | 7.832 | 90.00 | 107.39 | 90.00 | -1297.811 eV | 1.54% | Download CIF |
| MACE-OFF | P21/c (14) | 10.372 | 24.190 | 7.524 | 90.00 | 108.73 | 90.00 | -148698.688 kJ/mol | 1.03% | Download CIF |
| UMA Best | P21/c (14) | 10.520 | 24.658 | 7.703 | 90.00 | 107.51 | 90.00 | -1293.820 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.410 | 23.317 | 8.170 | 90.00 | 105.03 | 90.00 | -1298.024 eV | 2.31% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.168 | 24.158 | 7.826 | 90.00 | 111.08 | 90.00 | -148698.667 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.156 | 24.758 | 8.088 | 90.00 | 110.94 | 90.00 | -1293.578 eV | 1.80% | 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.