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) | 3.930 | 11.171 | 11.219 | 101.52 | 95.39 | 97.61 | - | - | Download CIF |
| MACE | P-1 (2) | 3.840 | 11.255 | 12.632 | 76.69 | 84.13 | 83.77 | -302.353 eV | 7.23% | Download CIF |
| MACE-OFF | P-1 (2) | 4.137 | 11.574 | 11.661 | 114.71 | 96.66 | 91.33 | -40141.299 kJ/mol | 4.06% | Download CIF |
| UMA Best | P-1 (2) | 3.945 | 11.481 | 11.665 | 104.16 | 99.00 | 95.50 | -302.175 eV | 1.96% | Download CIF |
| GAFF+MACE | P-1 (2) | 3.931 | 10.017 | 10.309 | 95.56 | 93.68 | 90.85 | -304.159 eV | 4.41% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 3.760 | 10.018 | 10.722 | 94.57 | 98.09 | 94.49 | -40141.753 kJ/mol | 4.36% | Download CIF |
| GAFF+UMA | P-1 (2) | 3.940 | 10.250 | 10.808 | 93.99 | 98.86 | 93.03 | -302.514 eV | 3.47% | 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.