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) | 8.431 | 14.560 | 7.433 | 90.00 | 113.80 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.007 | 14.199 | 7.989 | 90.00 | 117.64 | 90.00 | -555.497 eV | 2.85% | Download CIF |
| MACE-OFF | P21/c (14) | 7.800 | 14.108 | 5.940 | 90.00 | 103.29 | 90.00 | -61469.568 kJ/mol | 6.09% | Download CIF |
| UMA Best | P21/c (14) | 8.427 | 14.558 | 7.431 | 90.00 | 113.79 | 90.00 | -551.645 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.009 | 14.212 | 7.972 | 90.00 | 117.60 | 90.00 | -555.495 eV | 2.79% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.299 | 13.869 | 7.235 | 90.00 | 115.18 | 90.00 | -62167.463 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.416 | 14.552 | 7.422 | 90.00 | 113.91 | 90.00 | -551.604 eV | 0.07% | 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.