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) | 10.079 | 12.721 | 15.932 | 90.00 | 126.88 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 10.079 | 12.721 | 15.932 | 90.00 | 126.88 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 9.960 | 12.717 | 16.081 | 90.00 | 127.90 | 90.00 | -217113.760 kJ/mol | 0.45% | Download CIF |
| UMA | P21/c (14) | 10.274 | 13.053 | 16.239 | 90.00 | 126.91 | 90.00 | -948.993 eV | 1.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.079 | 12.721 | 15.932 | 90.00 | 126.88 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.940 | 12.815 | 16.006 | 90.00 | 127.96 | 90.00 | -217113.754 kJ/mol | 0.53% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.195 | 13.308 | 16.424 | 90.00 | 127.94 | 90.00 | -948.966 eV | 1.58% | 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.