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) | 7.507 | 11.018 | 15.451 | 86.83 | 87.32 | 75.31 | - | - | Download CIF |
| MACE | P-1 (2) | 7.823 | 11.016 | 14.895 | 83.08 | 81.29 | 73.65 | -808.628 eV | 2.36% | Download CIF |
| MACE-OFF | P-1 (2) | 7.472 | 10.959 | 15.259 | 85.79 | 85.61 | 74.69 | -113347.329 kJ/mol | 0.69% | Download CIF |
| UMA Best | P-1 (2) | 7.549 | 11.052 | 15.464 | 86.71 | 87.35 | 74.93 | -807.521 eV | 0.21% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.836 | 10.976 | 14.853 | 83.34 | 81.41 | 73.80 | -808.619 eV | 2.45% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.383 | 10.920 | 15.413 | 85.90 | 86.86 | 75.42 | -113347.344 kJ/mol | 0.60% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.552 | 11.062 | 15.420 | 86.58 | 87.48 | 74.86 | -807.503 eV | 0.28% | 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.