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) | 44.498 | 13.097 | 6.609 | 90.00 | 90.09 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 44.145 | 12.630 | 6.552 | 90.00 | 91.41 | 90.00 | -2617.194 eV | 0.99% | Download CIF |
| MACE-OFF | P21/c (14) | 44.028 | 13.106 | 6.547 | 90.00 | 90.34 | 90.00 | -287045.879 kJ/mol | 0.37% | Download CIF |
| UMA Best | P21/c (14) | 44.529 | 13.092 | 6.705 | 90.00 | 90.06 | 90.00 | -2612.753 eV | 0.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 43.572 | 12.665 | 6.588 | 90.00 | 90.70 | 90.00 | -2618.248 eV | 1.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 43.245 | 13.080 | 6.548 | 90.00 | 90.28 | 90.00 | -287045.927 kJ/mol | 0.66% | Download CIF |
| GAFF+UMA | P21/c (14) | 44.101 | 13.073 | 6.756 | 90.00 | 90.73 | 90.00 | -2612.420 eV | 0.61% | 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.