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) | 5.592 | 11.313 | 15.710 | 90.00 | 103.06 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.847 | 10.339 | 19.369 | 90.00 | 104.47 | 90.00 | -656.934 eV | 7.67% | Download CIF |
| MACE-OFF | P21/c (14) | 5.472 | 10.969 | 15.544 | 90.00 | 101.35 | 90.00 | -72331.252 kJ/mol | 1.20% | Download CIF |
| UMA Best | P21/c (14) | 5.595 | 11.322 | 15.713 | 90.00 | 103.02 | 90.00 | -655.180 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.161 | 10.894 | 14.745 | 90.00 | 109.54 | 90.00 | -656.516 eV | 3.94% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.126 | 10.997 | 16.209 | 90.00 | 98.52 | 90.00 | -72331.310 kJ/mol | 2.80% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.845 | 11.207 | 14.646 | 90.00 | 104.65 | 90.00 | -655.168 eV | 2.19% | 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.