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) | 4.564 | 12.126 | 7.807 | 90.00 | 99.97 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.487 | 11.375 | 7.861 | 90.00 | 103.58 | 90.00 | -276.709 eV | 1.76% | Download CIF |
| MACE-OFF Best | P21/c (14) | 4.553 | 12.046 | 7.771 | 90.00 | 100.04 | 90.00 | -38309.816 kJ/mol | 0.23% | Download CIF |
| UMA | P21/c (14) | 4.631 | 12.166 | 7.993 | 90.00 | 100.01 | 90.00 | -274.589 eV | 0.70% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.065 | 11.313 | 8.831 | 90.00 | 104.59 | 90.00 | -276.616 eV | 5.56% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.231 | 12.005 | 8.186 | 90.00 | 100.26 | 90.00 | -38309.776 kJ/mol | 2.22% | Download CIF |
| GAFF+UMA | P21 (4) | 4.383 | 12.012 | 8.574 | 90.00 | 99.89 | 90.00 | -274.484 eV | 2.46% | 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.