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) | 12.074 | 12.896 | 16.811 | 90.00 | 117.86 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.939 | 12.611 | 16.585 | 90.00 | 118.12 | 90.00 | -1524.902 eV | 0.80% | Download CIF |
| MACE-OFF | P21/c (14) | 11.828 | 12.593 | 16.368 | 90.00 | 117.61 | 90.00 | -172445.524 kJ/mol | 1.19% | Download CIF |
| UMA Best | P21/c (14) | 12.023 | 12.850 | 16.576 | 90.00 | 117.43 | 90.00 | -1521.551 eV | 0.40% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.211 | 12.485 | 16.453 | 90.00 | 119.84 | 90.00 | -1524.768 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.839 | 12.644 | 16.067 | 90.00 | 117.24 | 90.00 | -172445.586 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.193 | 12.625 | 16.656 | 90.00 | 118.90 | 90.00 | -1521.400 eV | 0.77% | 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.