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 (5) | 18.657 | 8.075 | 16.625 | 90.00 | 101.48 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 18.652 | 7.926 | 16.654 | 90.00 | 102.48 | 90.00 | -1600.795 eV | 0.43% | Download CIF |
| MACE-OFF | C2 (5) | 18.315 | 7.894 | 16.570 | 90.00 | 102.21 | 90.00 | -176737.376 kJ/mol | 0.80% | Download CIF |
| UMA Best | C2 (5) | 18.662 | 8.076 | 16.633 | 90.00 | 101.50 | 90.00 | -1596.973 eV | 0.02% | Download CIF |
| GAFF+MACE | C2 (5) | 18.512 | 7.976 | 16.569 | 90.00 | 104.32 | 90.00 | -1600.580 eV | 0.65% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 18.187 | 7.976 | 16.454 | 90.00 | 104.17 | 90.00 | -176737.443 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | C2 (5) | 18.552 | 8.139 | 16.522 | 90.00 | 103.55 | 90.00 | -1596.908 eV | 0.52% | 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.