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) | 8.225 | 11.329 | 11.209 | 90.00 | 97.04 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.171 | 11.134 | 10.891 | 90.00 | 97.64 | 90.00 | -685.989 eV | 0.92% | Download CIF |
| MACE-OFF | P21/c (14) | 7.750 | 11.529 | 10.907 | 90.00 | 97.33 | 90.00 | -88725.386 kJ/mol | 1.73% | Download CIF |
| UMA Best | P21/c (14) | 8.227 | 11.338 | 11.213 | 90.00 | 97.02 | 90.00 | -681.694 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.282 | 10.741 | 9.887 | 90.00 | 90.99 | 90.00 | -685.892 eV | 5.53% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.233 | 10.739 | 9.922 | 90.00 | 90.19 | 90.00 | -88725.316 kJ/mol | 5.46% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.369 | 10.986 | 10.085 | 90.00 | 91.44 | 90.00 | -681.599 eV | 5.01% | 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.