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 | C2/c (15) | 25.978 | 11.634 | 13.874 | 90.00 | 121.89 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 25.392 | 11.459 | 14.347 | 90.00 | 120.66 | 90.00 | -2596.684 eV | 1.31% | Download CIF |
| MACE-OFF | C2/c (15) | 25.615 | 11.248 | 13.611 | 90.00 | 121.79 | 90.00 | -278373.143 kJ/mol | 1.11% | Download CIF |
| UMA Best | C2/c (15) | 25.813 | 11.610 | 13.817 | 90.00 | 121.55 | 90.00 | -2590.671 eV | 0.24% | Download CIF |
| GAFF+MACE | C2/c (15) | 24.815 | 11.511 | 14.255 | 90.00 | 118.73 | 90.00 | -2596.852 eV | 1.67% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 25.703 | 11.332 | 13.571 | 90.00 | 121.73 | 90.00 | -278373.057 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | C2/c (15) | 25.734 | 11.560 | 13.879 | 90.00 | 121.52 | 90.00 | -2590.653 eV | 0.30% | 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.