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) | 8.092 | 11.207 | 20.136 | 90.00 | 108.92 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.554 | 11.194 | 18.852 | 90.00 | 109.21 | 90.00 | -1193.871 eV | 2.06% | Download CIF |
| MACE-OFF | P21/c (14) | 7.918 | 11.127 | 20.017 | 90.00 | 110.42 | 90.00 | -134767.189 kJ/mol | 0.71% | Download CIF |
| UMA Best | P21/c (14) | 8.090 | 11.204 | 20.157 | 90.00 | 109.07 | 90.00 | -1190.890 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.857 | 11.029 | 18.468 | 90.00 | 111.01 | 90.00 | -1193.957 eV | 3.41% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.576 | 10.927 | 18.729 | 90.00 | 115.77 | 90.00 | -134767.348 kJ/mol | 3.21% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.841 | 10.964 | 18.941 | 90.00 | 113.35 | 90.00 | -1190.647 eV | 3.30% | 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.