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) | 9.980 | 10.615 | 14.853 | 78.69 | 78.55 | 84.21 | - | - | Download CIF |
| MACE | P-1 (2) | 10.053 | 10.498 | 14.475 | 76.12 | 78.57 | 85.27 | -1012.711 eV | 1.07% | Download CIF |
| MACE-OFF | P-1 (2) | 9.818 | 10.368 | 14.507 | 76.09 | 78.47 | 82.75 | -93054.300 kJ/mol | 1.43% | Download CIF |
| UMA Best | P-1 (2) | 9.919 | 10.527 | 14.684 | 77.33 | 78.64 | 83.09 | -1008.470 eV | 0.67% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.056 | 10.294 | 14.343 | 81.46 | 81.70 | 83.53 | -1012.526 eV | 1.82% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.880 | 10.110 | 14.182 | 80.17 | 81.03 | 82.50 | -93054.290 kJ/mol | 2.24% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.989 | 10.289 | 14.369 | 81.75 | 81.25 | 83.18 | -1008.430 eV | 1.70% | 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.