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) | 5.538 | 10.296 | 6.668 | 90.00 | 102.95 | 90.00 | -245.936 eV | 0.79% | Download CIF |
| MACE-OFF | P21/c (14) | 5.526 | 10.149 | 6.628 | 90.00 | 97.38 | 90.00 | -36868.549 kJ/mol | 1.16% | Download CIF |
| UMA | P21/c (14) | 5.480 | 10.177 | 6.727 | 90.00 | 99.38 | 90.00 | -245.491 eV | 0.82% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.633 | 10.189 | 6.636 | 90.00 | 103.86 | 90.00 | -245.942 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.605 | 10.020 | 6.649 | 90.00 | 98.98 | 90.00 | -36868.491 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 5.501 | 9.947 | 6.869 | 90.00 | 99.64 | 90.00 | -245.486 eV | 0.76% | 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.