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 | P21 (4) | 13.157 | 9.516 | 13.529 | 90.00 | 111.00 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 13.422 | 9.157 | 13.461 | 90.00 | 112.68 | 90.00 | -1022.510 eV | 1.20% | Download CIF |
| MACE-OFF | P21 (4) | 12.910 | 9.328 | 13.481 | 90.00 | 111.14 | 90.00 | -111619.485 kJ/mol | 0.71% | Download CIF |
| UMA Best | P21 (4) | 13.163 | 9.520 | 13.538 | 90.00 | 111.00 | 90.00 | -1018.077 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 13.267 | 9.171 | 13.661 | 90.00 | 113.60 | 90.00 | -1022.389 eV | 1.15% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 12.861 | 9.464 | 13.562 | 90.00 | 111.75 | 90.00 | -111619.433 kJ/mol | 0.58% | Download CIF |
| GAFF+UMA | P21 (4) | 12.976 | 9.592 | 13.671 | 90.00 | 111.74 | 90.00 | -1018.038 eV | 0.61% | 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.