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) | 9.822 | 9.862 | 11.209 | 80.95 | 72.07 | 89.13 | - | - | Download CIF |
| MACE | P-1 (2) | 9.755 | 9.757 | 10.999 | 98.00 | 107.60 | 90.09 | -681.000 eV | 5.56% | Download CIF |
| MACE-OFF | P-1 (2) | 9.535 | 9.610 | 11.041 | 73.81 | 79.10 | 87.80 | -80520.005 kJ/mol | 2.60% | Download CIF |
| UMA Best | P-1 (2) | 9.813 | 9.856 | 11.220 | 80.91 | 72.12 | 89.16 | -678.045 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.735 | 9.740 | 11.140 | 109.32 | 95.40 | 90.03 | -680.993 eV | 5.33% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.656 | 9.979 | 10.578 | 72.00 | 83.44 | 79.86 | -80520.048 kJ/mol | 4.16% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.869 | 10.284 | 10.869 | 71.16 | 83.86 | 88.55 | -677.746 eV | 3.35% | 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.