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) | 7.462 | 7.646 | 19.027 | 94.55 | 96.72 | 113.29 | - | - | Download CIF |
| MACE | P-1 (2) | 7.263 | 7.310 | 19.126 | 96.43 | 96.72 | 113.44 | -649.143 eV | 1.45% | Download CIF |
| MACE-OFF | P-1 (2) | 7.210 | 7.496 | 18.665 | 95.53 | 95.98 | 112.96 | -71896.323 kJ/mol | 1.40% | Download CIF |
| UMA Best | P-1 (2) | 7.457 | 7.648 | 19.041 | 94.57 | 96.70 | 113.30 | -645.099 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.247 | 7.508 | 19.235 | 94.73 | 96.73 | 116.55 | -649.079 eV | 1.28% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.153 | 7.567 | 18.263 | 94.75 | 94.32 | 113.72 | -71896.306 kJ/mol | 1.81% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.360 | 7.802 | 18.780 | 92.91 | 95.15 | 116.13 | -644.946 eV | 1.34% | 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.