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) | 9.606 | 6.276 | 25.276 | 90.00 | 92.02 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.692 | 6.099 | 24.399 | 90.00 | 94.86 | 90.00 | -996.622 eV | 1.46% | Download CIF |
| MACE-OFF | P21/c (14) | 9.604 | 6.103 | 24.613 | 90.00 | 92.59 | 90.00 | -124378.624 kJ/mol | 0.95% | Download CIF |
| UMA Best | P21/c (14) | 9.625 | 6.260 | 25.219 | 90.00 | 92.21 | 90.00 | -989.632 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.721 | 6.146 | 24.408 | 90.00 | 95.81 | 90.00 | -996.548 eV | 1.47% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.180 | 6.132 | 24.884 | 90.00 | 92.54 | 90.00 | -124378.805 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.517 | 6.272 | 25.142 | 90.00 | 92.52 | 90.00 | -989.611 eV | 0.30% | 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.