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) | 3.764 | 6.539 | 15.141 | 80.83 | 83.77 | 86.19 | - | - | Download CIF |
| MACE | P-1 (2) | 3.759 | 6.532 | 15.094 | 81.25 | 84.00 | 86.24 | -240.816 eV | 0.15% | Download CIF |
| MACE-OFF | P-1 (2) | 3.701 | 6.558 | 14.993 | 80.83 | 83.64 | 85.68 | -31829.847 kJ/mol | 0.55% | Download CIF |
| UMA Best | P-1 (2) | 3.769 | 6.553 | 15.161 | 80.88 | 83.78 | 86.08 | -239.080 eV | 0.10% | Download CIF |
| GAFF+MACE | P-1 (2) | 3.570 | 7.425 | 14.285 | 101.31 | 96.27 | 94.83 | -240.683 eV | 7.91% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 3.645 | 8.048 | 12.262 | 98.43 | 96.54 | 91.90 | -31829.621 kJ/mol | 10.88% | Download CIF |
| GAFF+UMA | P-1 (2) | 3.771 | 7.648 | 13.403 | 77.77 | 87.20 | 87.29 | -238.967 eV | 5.47% | 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.