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 | P212121 (19) | 4.693 | 17.501 | 19.917 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.600 | 16.971 | 19.945 | 90.00 | 90.00 | 90.00 | -1020.445 eV | 0.86% | Download CIF |
| MACE-OFF | P212121 (19) | 4.582 | 17.113 | 19.637 | 90.00 | 90.00 | 90.00 | -146554.295 kJ/mol | 1.00% | Download CIF |
| UMA Best | P212121 (19) | 4.636 | 17.502 | 19.993 | 90.00 | 90.00 | 90.00 | -1015.852 eV | 0.27% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.579 | 16.742 | 20.234 | 90.00 | 90.00 | 90.00 | -1020.718 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.569 | 16.972 | 19.922 | 90.00 | 90.00 | 90.00 | -146554.314 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.649 | 17.353 | 20.097 | 90.00 | 90.00 | 90.00 | -1015.443 eV | 0.45% | 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.