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) | 31.297 | 8.157 | 18.787 | 90.00 | 119.99 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 31.060 | 7.916 | 18.474 | 90.00 | 120.90 | 90.00 | -2733.009 eV | 0.98% | Download CIF |
| MACE-OFF | C2/c (15) | 31.347 | 7.861 | 18.728 | 90.00 | 120.81 | 90.00 | -302997.842 kJ/mol | 0.76% | Download CIF |
| UMA Best | C2/c (15) | 31.444 | 7.991 | 18.788 | 90.00 | 120.38 | 90.00 | -2724.162 eV | 0.45% | Download CIF |
| GAFF+MACE | C2/c (15) | 30.674 | 7.753 | 19.546 | 90.00 | 120.24 | 90.00 | -2732.192 eV | 1.85% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 30.386 | 7.683 | 19.509 | 90.00 | 121.47 | 90.00 | -302997.462 kJ/mol | 2.23% | Download CIF |
| GAFF+UMA | C2/c (15) | 30.770 | 7.810 | 19.741 | 90.00 | 121.22 | 90.00 | -2722.921 eV | 1.95% | 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.