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) | 5.966 | 7.681 | 10.483 | 103.29 | 93.08 | 94.61 | - | - | Download CIF |
| MACE | P-1 (2) | 5.859 | 7.435 | 10.271 | 105.38 | 90.30 | 95.23 | -307.232 eV | 1.68% | Download CIF |
| MACE-OFF | P-1 (2) | 5.872 | 7.439 | 10.127 | 100.00 | 95.49 | 92.30 | -37044.367 kJ/mol | 2.10% | Download CIF |
| UMA Best | P-1 (2) | 5.983 | 7.700 | 10.500 | 103.16 | 93.10 | 94.44 | -305.735 eV | 0.15% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.900 | 7.382 | 10.574 | 71.60 | 88.45 | 83.79 | -307.228 eV | 5.34% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.932 | 7.626 | 9.682 | 95.97 | 91.80 | 99.73 | -37044.380 kJ/mol | 2.76% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.955 | 7.783 | 10.455 | 103.72 | 90.12 | 98.13 | -305.627 eV | 0.94% | 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.