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 | P1 (1) | 8.329 | 11.481 | 13.646 | 78.00 | 77.92 | 89.97 | - | - | Download CIF |
| MACE | P1 (1) | 8.498 | 11.621 | 13.528 | 101.97 | 101.88 | 90.70 | -765.358 eV | 5.19% | Download CIF |
| MACE-OFF | P1 (1) | 8.038 | 10.093 | 14.899 | 99.69 | 104.34 | 90.04 | -153924.881 kJ/mol | 8.59% | Download CIF |
| UMA Best | P1 (1) | 8.367 | 11.577 | 13.765 | 77.95 | 77.98 | 89.97 | -764.040 eV | 0.37% | Download CIF |
| GAFF+MACE | P1 (1) | 8.441 | 11.592 | 13.959 | 101.92 | 107.48 | 90.00 | -764.958 eV | 5.72% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 8.015 | 10.212 | 14.839 | 80.25 | 74.37 | 89.98 | -153924.792 kJ/mol | 4.46% | Download CIF |
| GAFF+UMA | P1 (1) | 8.141 | 12.049 | 14.078 | 102.27 | 106.76 | 90.02 | -763.831 eV | 6.65% | 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.