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) | 18.699 | 5.270 | 16.495 | 90.00 | 110.65 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 18.944 | 5.449 | 16.468 | 90.00 | 109.84 | 90.00 | -1029.459 eV | 0.89% | Download CIF |
| MACE-OFF Best | P21/c (14) | 18.783 | 5.182 | 16.548 | 90.00 | 111.35 | 90.00 | -187177.365 kJ/mol | 0.47% | Download CIF |
| UMA | P21/c (14) | 18.928 | 5.353 | 16.807 | 90.00 | 111.08 | 90.00 | -1027.375 eV | 0.82% | Download CIF |
| GAFF+MACE | P21/c (14) | 19.280 | 5.404 | 16.016 | 90.00 | 110.40 | 90.00 | -1028.456 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 19.130 | 5.029 | 16.697 | 90.00 | 113.53 | 90.00 | -187176.722 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P21/c (14) | 19.327 | 5.397 | 16.331 | 90.00 | 109.86 | 90.00 | -1026.493 eV | 1.20% | 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.