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) | 10.978 | 10.006 | 18.488 | 90.00 | 97.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.678 | 10.142 | 18.377 | 90.00 | 98.39 | 90.00 | -1387.805 eV | 0.89% | Download CIF |
| MACE-OFF | P21/c (14) | 10.888 | 10.026 | 18.380 | 90.00 | 98.39 | 90.00 | -164798.570 kJ/mol | 0.38% | Download CIF |
| UMA Best | P21/c (14) | 11.023 | 10.050 | 18.574 | 90.00 | 97.24 | 90.00 | -1381.663 eV | 0.22% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.676 | 10.098 | 18.335 | 90.00 | 98.62 | 90.00 | -1387.833 eV | 0.88% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.743 | 10.199 | 18.397 | 90.00 | 98.78 | 90.00 | -164798.501 kJ/mol | 0.90% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.914 | 10.284 | 18.605 | 90.00 | 98.56 | 90.00 | -1381.493 eV | 0.79% | 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.