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 | P212121 (19) | 6.788 | 13.177 | 25.997 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.906 | 12.746 | 25.554 | 90.00 | 90.00 | 90.00 | -1534.610 eV | 1.12% | Download CIF |
| MACE-OFF | P212121 (19) | 6.738 | 12.857 | 25.947 | 90.00 | 90.00 | 90.00 | -186856.509 kJ/mol | 0.56% | Download CIF |
| UMA Best | P212121 (19) | 6.790 | 13.181 | 26.007 | 90.00 | 90.00 | 90.00 | -1528.160 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.062 | 12.023 | 26.116 | 90.00 | 90.00 | 90.00 | -1534.321 eV | 2.21% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.025 | 11.352 | 27.585 | 90.00 | 90.00 | 90.00 | -186856.578 kJ/mol | 3.91% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.145 | 11.565 | 27.757 | 90.00 | 90.00 | 90.00 | -1527.920 eV | 4.04% | 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.