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) | 5.108 | 11.597 | 18.166 | 90.00 | 94.02 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.075 | 10.998 | 18.515 | 90.00 | 94.59 | 90.00 | -692.148 eV | 1.34% | Download CIF |
| MACE-OFF | P21/c (14) | 5.006 | 11.168 | 17.765 | 90.00 | 96.86 | 90.00 | -89154.918 kJ/mol | 1.58% | Download CIF |
| UMA Best | P21/c (14) | 5.113 | 11.608 | 18.181 | 90.00 | 94.09 | 90.00 | -689.007 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.949 | 10.918 | 18.981 | 90.00 | 95.36 | 90.00 | -692.160 eV | 2.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.971 | 11.198 | 17.826 | 90.00 | 97.90 | 90.00 | -89154.891 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.064 | 11.604 | 18.240 | 90.00 | 96.18 | 90.00 | -689.004 eV | 0.43% | 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.