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) | 7.197 | 21.937 | 9.432 | 90.00 | 102.69 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.966 | 21.200 | 9.325 | 90.00 | 101.46 | 90.00 | -950.817 eV | 1.40% | Download CIF |
| MACE-OFF | P21/c (14) | 6.957 | 21.729 | 9.324 | 90.00 | 100.69 | 90.00 | -105851.735 kJ/mol | 1.09% | Download CIF |
| UMA Best | P21/c (14) | 7.194 | 21.937 | 9.426 | 90.00 | 102.55 | 90.00 | -945.833 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.854 | 21.296 | 9.240 | 90.00 | 94.67 | 90.00 | -951.299 eV | 2.36% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.909 | 21.805 | 9.337 | 90.00 | 100.45 | 90.00 | -105851.703 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.072 | 21.911 | 9.376 | 90.00 | 100.59 | 90.00 | -945.706 eV | 0.60% | 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.