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/c (14) | 9.313 | 5.446 | 9.026 | 90.00 | 101.46 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.337 | 5.629 | 9.077 | 90.00 | 100.42 | 90.00 | -308.734 eV | 0.79% | Download CIF |
| MACE-OFF Best | P21/c (14) | 9.373 | 5.448 | 9.066 | 90.00 | 101.37 | 90.00 | -56859.843 kJ/mol | 0.20% | Download CIF |
| UMA | P21/c (14) | 9.240 | 5.596 | 9.175 | 90.00 | 100.74 | 90.00 | -307.319 eV | 0.93% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.127 | 6.024 | 8.601 | 90.00 | 97.32 | 90.00 | -308.747 eV | 3.27% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.024 | 6.066 | 8.238 | 90.00 | 92.81 | 90.00 | -56859.858 kJ/mol | 4.67% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.014 | 5.984 | 8.665 | 90.00 | 94.74 | 90.00 | -307.342 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.