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) | 13.028 | 8.825 | 21.607 | 90.00 | 112.65 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.015 | 8.572 | 20.937 | 90.00 | 110.18 | 90.00 | -1535.949 eV | 1.24% | Download CIF |
| MACE-OFF | P21/c (14) | 12.835 | 8.627 | 20.892 | 90.00 | 112.50 | 90.00 | -146529.785 kJ/mol | 1.19% | Download CIF |
| UMA Best | P21/c (14) | 13.030 | 8.827 | 21.611 | 90.00 | 112.64 | 90.00 | -1534.478 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.991 | 8.486 | 20.904 | 90.00 | 109.49 | 90.00 | -1535.900 eV | 1.52% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.420 | 8.277 | 20.304 | 90.00 | 105.28 | 90.00 | -146529.731 kJ/mol | 3.22% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.532 | 8.445 | 20.932 | 90.00 | 105.38 | 90.00 | -1534.197 eV | 2.56% | 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.