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) | 30.175 | 9.635 | 21.038 | 90.00 | 118.76 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 29.634 | 9.491 | 20.611 | 90.00 | 117.42 | 90.00 | -3589.968 eV | 1.01% | Download CIF |
| MACE-OFF | C2/c (15) | 29.824 | 9.574 | 20.916 | 90.00 | 119.24 | 90.00 | -347718.220 kJ/mol | 0.44% | Download CIF |
| UMA Best | C2/c (15) | 30.179 | 9.636 | 21.041 | 90.00 | 118.77 | 90.00 | -3573.390 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 29.715 | 9.484 | 20.612 | 90.00 | 117.29 | 90.00 | -3589.979 eV | 0.99% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 29.607 | 9.581 | 20.852 | 90.00 | 119.50 | 90.00 | -347718.093 kJ/mol | 0.62% | Download CIF |
| GAFF+UMA | C2/c (15) | 30.246 | 9.643 | 21.062 | 90.00 | 118.81 | 90.00 | -3573.293 eV | 0.08% | 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.