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) | 6.511 | 6.846 | 8.819 | 71.36 | 70.79 | 73.54 | - | - | Download CIF |
| MACE | P-1 (2) | 6.706 | 7.809 | 8.780 | 65.19 | 67.90 | 64.84 | -233.847 eV | 4.56% | Download CIF |
| MACE-OFF | P-1 (2) | 6.506 | 6.837 | 8.798 | 71.46 | 70.45 | 73.65 | -32033.629 kJ/mol | 0.12% | Download CIF |
| UMA Best | P-1 (2) | 6.509 | 6.833 | 8.815 | 71.26 | 70.72 | 73.52 | -233.605 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.204 | 5.930 | 11.512 | 97.17 | 98.37 | 98.58 | -233.950 eV | 17.93% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.395 | 7.081 | 8.923 | 96.77 | 91.96 | 94.46 | -32033.590 kJ/mol | 9.88% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.485 | 7.197 | 8.888 | 97.33 | 91.84 | 94.57 | -233.402 eV | 9.91% | 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.