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) | 6.938 | 8.046 | 15.844 | 96.15 | 101.69 | 101.98 | - | - | Download CIF |
| MACE | P-1 (2) | 6.715 | 8.375 | 15.151 | 96.66 | 99.29 | 103.00 | -588.971 eV | 2.31% | Download CIF |
| MACE-OFF | P-1 (2) | 6.850 | 7.916 | 15.365 | 95.77 | 101.72 | 100.75 | -66316.886 kJ/mol | 1.14% | Download CIF |
| UMA Best | P-1 (2) | 6.954 | 8.077 | 15.856 | 96.27 | 101.73 | 101.86 | -585.467 eV | 0.14% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.693 | 8.515 | 14.978 | 96.92 | 98.51 | 103.97 | -588.984 eV | 3.02% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.986 | 7.867 | 15.359 | 96.24 | 100.33 | 102.04 | -66316.788 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.164 | 8.039 | 15.670 | 96.58 | 101.03 | 102.27 | -585.401 eV | 0.87% | 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.