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) | 5.860 | 11.016 | 19.371 | 76.72 | 87.49 | 80.98 | - | - | Download CIF |
| MACE | P-1 (2) | 5.698 | 10.834 | 19.024 | 76.10 | 85.61 | 80.69 | -812.891 eV | 1.29% | Download CIF |
| MACE-OFF | P-1 (2) | 5.647 | 10.639 | 18.737 | 77.26 | 88.90 | 81.84 | -91109.929 kJ/mol | 1.98% | Download CIF |
| UMA Best | P-1 (2) | 5.816 | 10.933 | 19.235 | 76.96 | 87.97 | 81.26 | -809.489 eV | 0.46% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.637 | 11.116 | 18.615 | 78.10 | 85.86 | 80.89 | -812.848 eV | 1.73% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.445 | 10.857 | 18.537 | 100.89 | 91.52 | 97.52 | -91109.877 kJ/mol | 6.28% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.621 | 11.113 | 19.029 | 78.51 | 89.96 | 82.43 | -809.386 eV | 1.65% | 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.