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 | P-1 (2) | 7.799 | 9.872 | 11.770 | 109.64 | 100.34 | 97.76 | - | - | Download CIF |
| MACE | P-1 (2) | 7.855 | 9.921 | 11.832 | 109.39 | 100.79 | 97.48 | -601.916 eV | 0.38% | Download CIF |
| MACE-OFF | P-1 (2) | 7.710 | 9.735 | 11.539 | 109.58 | 98.89 | 98.66 | -58457.060 kJ/mol | 0.97% | Download CIF |
| UMA Best | P-1 (2) | 7.807 | 9.882 | 11.780 | 109.64 | 100.34 | 97.75 | -599.544 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.944 | 10.008 | 11.847 | 109.81 | 100.35 | 98.29 | -601.893 eV | 0.71% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.706 | 9.796 | 11.553 | 110.27 | 97.98 | 99.34 | -58457.068 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.860 | 9.964 | 11.809 | 110.18 | 99.17 | 99.13 | -599.517 eV | 0.63% | 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.