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) | 6.247 | 9.346 | 9.807 | 106.48 | 95.08 | 105.14 | - | - | Download CIF |
| MACE | P1 (1) | 6.170 | 9.363 | 9.588 | 105.58 | 95.09 | 106.23 | -335.477 eV | 0.79% | Download CIF |
| MACE-OFF | P1 (1) | 6.002 | 9.169 | 9.582 | 105.92 | 96.97 | 108.11 | -39040.438 kJ/mol | 1.85% | Download CIF |
| UMA Best | P1 (1) | 6.222 | 9.354 | 9.763 | 106.33 | 95.17 | 105.67 | -334.641 eV | 0.23% | Download CIF |
| GAFF+MACE | P1 (1) | 5.834 | 9.557 | 9.577 | 106.71 | 104.28 | 96.82 | -335.331 eV | 3.51% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 5.789 | 9.463 | 9.516 | 107.38 | 104.16 | 96.43 | -39040.343 kJ/mol | 3.66% | Download CIF |
| GAFF+UMA | P1 (1) | 5.904 | 9.565 | 9.639 | 107.64 | 96.34 | 103.71 | -334.550 eV | 1.94% | 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.