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) | 5.751 | 16.220 | 19.611 | 90.00 | 106.69 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.449 | 16.176 | 19.789 | 90.00 | 105.51 | 90.00 | -1163.061 eV | 1.18% | Download CIF |
| MACE-OFF | P21/c (14) | 5.584 | 15.730 | 19.103 | 90.00 | 106.72 | 90.00 | -128895.458 kJ/mol | 1.42% | Download CIF |
| UMA Best | P21/c (14) | 5.670 | 16.229 | 19.501 | 90.00 | 106.26 | 90.00 | -1160.576 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.585 | 15.895 | 19.370 | 90.00 | 106.61 | 90.00 | -1162.824 eV | 1.03% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.679 | 15.688 | 19.024 | 90.00 | 107.23 | 90.00 | -128895.422 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.836 | 15.883 | 19.264 | 90.00 | 107.28 | 90.00 | -1160.446 eV | 0.94% | 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.