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 | C2/c (15) | 28.070 | 9.806 | 13.964 | 90.00 | 110.95 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 27.723 | 9.548 | 13.844 | 90.00 | 115.13 | 90.00 | -2377.930 eV | 1.17% | Download CIF |
| MACE-OFF | C2/c (15) | 27.954 | 9.659 | 13.707 | 90.00 | 111.58 | 90.00 | -294109.617 kJ/mol | 0.68% | Download CIF |
| UMA Best | C2/c (15) | 28.045 | 9.780 | 13.856 | 90.00 | 111.18 | 90.00 | -2369.622 eV | 0.21% | Download CIF |
| GAFF+MACE | C2/c (15) | 26.964 | 9.591 | 14.302 | 90.00 | 113.11 | 90.00 | -2377.239 eV | 1.63% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 26.775 | 9.692 | 13.833 | 90.00 | 112.46 | 90.00 | -294110.168 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | C2/c (15) | 27.349 | 9.798 | 13.991 | 90.00 | 112.07 | 90.00 | -2369.633 eV | 0.58% | 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.