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) | 7.723 | 6.563 | 11.604 | 90.00 | 122.95 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.516 | 6.515 | 11.202 | 90.00 | 122.49 | 90.00 | -299.575 eV | 1.19% | Download CIF |
| MACE-OFF | P21/c (14) | 7.578 | 6.508 | 11.254 | 90.00 | 123.46 | 90.00 | -61371.196 kJ/mol | 1.00% | Download CIF |
| UMA Best | P21/c (14) | 7.775 | 6.660 | 11.581 | 90.00 | 122.68 | 90.00 | -297.755 eV | 0.42% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.458 | 6.593 | 11.174 | 90.00 | 122.46 | 90.00 | -299.580 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.524 | 6.552 | 11.331 | 90.00 | 124.68 | 90.00 | -61371.196 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.717 | 6.698 | 11.694 | 90.00 | 123.44 | 90.00 | -297.732 eV | 0.53% | 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.