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 | P-1 (2) | 8.208 | 11.935 | 12.156 | 69.79 | 75.44 | 86.23 | - | - | Download CIF |
| MACE | P-1 (2) | 8.136 | 11.155 | 12.433 | 66.79 | 76.70 | 85.38 | -692.934 eV | 2.09% | Download CIF |
| MACE-OFF | P-1 (2) | 7.966 | 11.612 | 12.070 | 69.82 | 75.53 | 86.45 | -89157.629 kJ/mol | 1.09% | Download CIF |
| UMA Best | P-1 (2) | 8.157 | 11.870 | 12.117 | 69.66 | 75.42 | 86.26 | -689.975 eV | 0.26% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.120 | 11.176 | 12.431 | 66.74 | 75.95 | 84.64 | -692.932 eV | 2.09% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.977 | 11.683 | 12.093 | 69.40 | 75.60 | 86.84 | -89157.488 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.113 | 11.799 | 12.070 | 69.35 | 75.14 | 85.86 | -689.812 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.