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) | 5.546 | 10.306 | 6.870 | 90.00 | 100.13 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.539 | 10.293 | 6.670 | 90.00 | 102.95 | 90.00 | -245.936 eV | 0.79% | Download CIF |
| MACE-OFF | P21/c (14) | 5.525 | 10.148 | 6.629 | 90.00 | 97.37 | 90.00 | -36868.550 kJ/mol | 1.16% | Download CIF |
| UMA | P21/c (14) | 5.479 | 10.171 | 6.731 | 90.00 | 99.42 | 90.00 | -245.491 eV | 0.82% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.634 | 10.190 | 6.635 | 90.00 | 103.86 | 90.00 | -245.942 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.574 | 10.016 | 6.684 | 90.00 | 98.83 | 90.00 | -36868.470 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 5.524 | 9.957 | 6.848 | 90.00 | 99.98 | 90.00 | -245.472 eV | 0.70% | 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.