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) | 8.906 | 11.655 | 14.358 | 93.04 | 95.92 | 112.30 | - | - | Download CIF |
| MACE | P-1 (2) | 8.751 | 11.447 | 14.078 | 92.94 | 95.36 | 111.90 | -785.020 eV | 1.01% | Download CIF |
| MACE-OFF | P-1 (2) | 8.686 | 11.397 | 14.094 | 93.35 | 95.60 | 111.69 | -80358.948 kJ/mol | 1.20% | Download CIF |
| UMA Best | P-1 (2) | 8.900 | 11.651 | 14.350 | 93.06 | 95.92 | 112.27 | -782.887 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.441 | 11.137 | 14.627 | 93.62 | 95.48 | 108.86 | -785.002 eV | 2.34% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.433 | 11.136 | 14.516 | 94.07 | 95.87 | 109.44 | -80358.948 kJ/mol | 2.17% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.543 | 11.292 | 14.729 | 93.91 | 96.24 | 109.76 | -782.851 eV | 1.97% | 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.