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) | 15.467 | 13.816 | 6.549 | 90.00 | 91.23 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.335 | 13.429 | 6.035 | 90.00 | 92.03 | 90.00 | -843.423 eV | 1.99% | Download CIF |
| MACE-OFF Best | P21/c (14) | 15.278 | 13.786 | 6.620 | 90.00 | 91.91 | 90.00 | -153683.880 kJ/mol | 0.48% | Download CIF |
| UMA | P21/c (14) | 15.611 | 13.937 | 6.621 | 90.00 | 91.21 | 90.00 | -830.846 eV | 0.48% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.339 | 13.419 | 6.039 | 90.00 | 92.11 | 90.00 | -843.425 eV | 2.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.190 | 13.025 | 7.033 | 90.00 | 93.32 | 90.00 | -153683.834 kJ/mol | 2.68% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.714 | 13.550 | 6.888 | 90.00 | 93.45 | 90.00 | -830.672 eV | 1.66% | 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.