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) | 7.857 | 8.620 | 12.684 | 100.56 | 91.93 | 100.32 | - | - | Download CIF |
| MACE | P-1 (2) | 7.815 | 9.166 | 11.697 | 79.61 | 88.47 | 89.20 | -501.899 eV | 5.73% | Download CIF |
| MACE-OFF | P-1 (2) | 7.832 | 8.277 | 12.387 | 101.19 | 91.28 | 99.85 | -65512.131 kJ/mol | 1.27% | Download CIF |
| UMA Best | P-1 (2) | 7.864 | 8.625 | 12.693 | 100.63 | 91.91 | 100.34 | -500.015 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.476 | 8.929 | 13.376 | 73.54 | 86.61 | 74.90 | -501.543 eV | 7.66% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.576 | 8.412 | 13.131 | 76.16 | 88.47 | 73.93 | -65512.081 kJ/mol | 6.61% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.587 | 8.729 | 13.467 | 75.20 | 86.89 | 74.31 | -499.908 eV | 7.04% | 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.