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 | P21 (4) | 7.519 | 7.223 | 10.049 | 90.00 | 103.63 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.464 | 7.214 | 10.029 | 90.00 | 103.10 | 90.00 | -373.597 eV | 0.22% | Download CIF |
| MACE-OFF | P21 (4) | 7.488 | 7.145 | 10.014 | 90.00 | 103.51 | 90.00 | -44408.984 kJ/mol | 0.32% | Download CIF |
| UMA Best | P21 (4) | 7.552 | 7.249 | 10.091 | 90.00 | 103.49 | 90.00 | -373.102 eV | 0.22% | Download CIF |
| GAFF+MACE | P21 (4) | 7.403 | 7.265 | 9.889 | 90.00 | 102.22 | 90.00 | -373.598 eV | 0.75% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.516 | 7.082 | 9.909 | 90.00 | 102.76 | 90.00 | -44408.982 kJ/mol | 0.65% | Download CIF |
| GAFF+UMA | P21 (4) | 7.592 | 7.299 | 9.978 | 90.00 | 103.00 | 90.00 | -373.083 eV | 0.51% | 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.