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) | 17.477 | 6.035 | 21.647 | 90.00 | 94.79 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 17.477 | 6.035 | 21.647 | 90.00 | 94.79 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 17.475 | 6.027 | 21.581 | 90.00 | 94.85 | 90.00 | -300923.667 kJ/mol | 0.08% | Download CIF |
| UMA | P21/c (14) | 17.819 | 6.187 | 22.046 | 90.00 | 94.72 | 90.00 | -1358.133 eV | 1.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.477 | 6.035 | 21.647 | 90.00 | 94.79 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.461 | 6.048 | 21.497 | 90.00 | 95.14 | 90.00 | -300923.653 kJ/mol | 0.20% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.636 | 6.283 | 22.034 | 90.00 | 94.54 | 90.00 | -1358.066 eV | 1.16% | 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.