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 | Pna21 (33) | 20.673 | 10.939 | 7.574 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 20.796 | 10.946 | 7.456 | 90.00 | 90.00 | 90.00 | -1178.024 eV | 0.37% | Download CIF |
| MACE-OFF | Pna21 (33) | 20.549 | 10.901 | 7.533 | 90.00 | 90.00 | 90.00 | -122948.420 kJ/mol | 0.25% | Download CIF |
| UMA Best | Pna21 (33) | 20.780 | 10.974 | 7.578 | 90.00 | 90.00 | 90.00 | -1172.524 eV | 0.15% | Download CIF |
| GAFF+MACE | Pna21 (33) | 20.939 | 11.170 | 7.372 | 90.00 | 90.00 | 90.00 | -1177.822 eV | 1.01% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 20.736 | 11.075 | 7.336 | 90.00 | 90.00 | 90.00 | -122948.507 kJ/mol | 0.78% | Download CIF |
| GAFF+UMA | Pna21 (33) | 21.023 | 11.212 | 7.471 | 90.00 | 90.00 | 90.00 | -1172.473 eV | 0.92% | 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.