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) | 9.411 | 11.054 | 9.487 | 90.00 | 112.41 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.387 | 10.673 | 9.279 | 90.00 | 114.13 | 90.00 | -603.681 eV | 1.14% | Download CIF |
| MACE-OFF | P21/c (14) | 9.056 | 10.939 | 9.035 | 90.00 | 110.49 | 90.00 | -68196.827 kJ/mol | 1.77% | Download CIF |
| UMA Best | P21/c (14) | 9.402 | 10.993 | 9.486 | 90.00 | 112.55 | 90.00 | -599.569 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.525 | 10.268 | 9.216 | 90.00 | 114.12 | 90.00 | -603.702 eV | 2.02% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.042 | 10.935 | 9.042 | 90.00 | 110.45 | 90.00 | -68196.828 kJ/mol | 1.80% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.564 | 10.495 | 9.426 | 90.00 | 113.22 | 90.00 | -599.563 eV | 1.30% | 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.