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) | 19.061 | 11.090 | 11.525 | 90.00 | 95.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 18.817 | 10.356 | 11.522 | 90.00 | 94.20 | 90.00 | -1596.534 eV | 1.44% | Download CIF |
| MACE-OFF | P21/c (14) | 19.125 | 10.698 | 11.391 | 90.00 | 95.55 | 90.00 | -231101.650 kJ/mol | 0.84% | Download CIF |
| UMA Best | P21/c (14) | 19.094 | 11.113 | 11.554 | 90.00 | 95.39 | 90.00 | -1590.399 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.599 | 11.956 | 12.245 | 90.00 | 92.28 | 90.00 | -1596.372 eV | 5.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.912 | 10.815 | 11.929 | 90.00 | 93.25 | 90.00 | -231100.794 kJ/mol | 2.21% | Download CIF |
| GAFF+UMA | P21/c (14) | 18.160 | 11.065 | 12.123 | 90.00 | 93.60 | 90.00 | -1589.665 eV | 1.87% | 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.