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/c (14) | 4.917 | 6.940 | 17.507 | 90.00 | 95.63 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.580 | 6.474 | 20.872 | 90.00 | 102.30 | 90.00 | -403.654 eV | 6.08% | Download CIF |
| MACE-OFF | P21/c (14) | 5.077 | 6.087 | 18.552 | 90.00 | 99.31 | 90.00 | -55352.904 kJ/mol | 3.93% | Download CIF |
| UMA Best | P21/c (14) | 4.916 | 6.943 | 17.515 | 90.00 | 95.67 | 90.00 | -402.279 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.622 | 5.516 | 19.714 | 90.00 | 101.20 | 90.00 | -403.666 eV | 8.43% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.133 | 5.906 | 16.973 | 90.00 | 105.66 | 90.00 | -55352.712 kJ/mol | 8.04% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.576 | 5.904 | 19.526 | 90.00 | 105.58 | 90.00 | -402.233 eV | 7.56% | 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.