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 | P-1 (2) | 8.571 | 8.711 | 9.577 | 82.68 | 77.64 | 72.26 | - | - | Download CIF |
| MACE | P-1 (2) | 8.302 | 8.442 | 9.816 | 73.44 | 79.80 | 74.42 | -447.595 eV | 2.71% | Download CIF |
| MACE-OFF | P-1 (2) | 8.463 | 8.477 | 9.368 | 83.51 | 77.45 | 73.24 | -55016.198 kJ/mol | 1.21% | Download CIF |
| UMA Best | P-1 (2) | 8.585 | 8.725 | 9.592 | 82.71 | 77.62 | 72.26 | -445.350 eV | 0.09% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.712 | 9.316 | 9.432 | 61.46 | 84.17 | 80.10 | -447.154 eV | 4.98% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.560 | 8.857 | 9.525 | 63.13 | 85.34 | 82.26 | -55015.753 kJ/mol | 3.84% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.394 | 9.661 | 9.665 | 62.32 | 84.30 | 84.40 | -444.861 eV | 5.94% | 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.