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) | 9.625 | 9.673 | 18.500 | 95.37 | 93.38 | 92.77 | - | - | Download CIF |
| MACE | P-1 (2) | 9.207 | 9.516 | 17.849 | 92.03 | 93.40 | 94.08 | -1140.236 eV | 2.01% | Download CIF |
| MACE-OFF | P-1 (2) | 9.206 | 9.563 | 18.414 | 94.81 | 93.66 | 92.19 | -144616.099 kJ/mol | 1.12% | Download CIF |
| UMA Best | P-1 (2) | 9.431 | 9.623 | 18.548 | 95.39 | 93.43 | 92.17 | -1135.972 eV | 0.53% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.199 | 9.544 | 17.785 | 92.76 | 92.78 | 94.17 | -1140.239 eV | 2.03% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.314 | 9.542 | 18.133 | 94.08 | 95.03 | 92.31 | -144616.164 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.465 | 9.596 | 18.453 | 94.15 | 95.11 | 91.94 | -1135.891 eV | 0.80% | 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.