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) | 7.149 | 8.552 | 10.186 | 79.31 | 88.84 | 76.38 | - | - | Download CIF |
| MACE | P-1 (2) | 7.217 | 8.372 | 9.697 | 81.76 | 89.33 | 77.92 | -401.888 eV | 1.73% | Download CIF |
| MACE-OFF | P-1 (2) | 7.149 | 8.498 | 10.029 | 79.89 | 89.00 | 76.93 | -52814.973 kJ/mol | 0.48% | Download CIF |
| UMA Best | P-1 (2) | 7.213 | 8.578 | 10.237 | 79.43 | 88.65 | 76.52 | -401.590 eV | 0.33% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.397 | 8.282 | 9.499 | 96.61 | 92.65 | 98.95 | -401.763 eV | 6.27% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.192 | 8.085 | 10.803 | 86.02 | 84.70 | 68.07 | -52814.697 kJ/mol | 3.80% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.501 | 8.192 | 10.966 | 86.00 | 83.57 | 68.03 | -401.225 eV | 4.68% | 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.