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) | 8.426 | 10.516 | 17.794 | 90.00 | 112.82 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.205 | 10.222 | 17.078 | 90.00 | 110.38 | 90.00 | -927.068 eV | 1.80% | Download CIF |
| MACE-OFF | P21/c (14) | 8.022 | 10.331 | 17.576 | 90.00 | 113.67 | 90.00 | -127743.185 kJ/mol | 1.38% | Download CIF |
| UMA Best | P21/c (14) | 8.425 | 10.446 | 17.744 | 90.00 | 113.09 | 90.00 | -923.451 eV | 0.18% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.178 | 10.293 | 17.272 | 90.00 | 110.54 | 90.00 | -927.139 eV | 1.54% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.980 | 10.373 | 17.514 | 90.00 | 113.36 | 90.00 | -127743.286 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.411 | 10.428 | 17.776 | 90.00 | 113.36 | 90.00 | -923.331 eV | 0.24% | 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.